用户工具

站点工具


atk:2017_年使用_quantumatk_发表的文章

2017 年使用 QuantumATK 发表的文章

  • 1. Yan, W. et al. CNT-graphene heterostructures: First-principle study of electrical and thermal conductions. in 2017 18th International Conference on Electronic Packaging Technology (ICEPT) 1319–1322 (IEEE, 2017). doi:10.1109/ICEPT.2017.8046681
  • 2. Hu, F., Tan, C., Ye, H., Chen, X. & Zhang, G. SnS monolayer as gas sensors: Insights from a first-principles investigation. 2017 18th Int. Conf. Therm. Mech. Multi-Physics Simul. Exp. Microelectron. Microsystems, EuroSimE 2017 (2017). doi:10.1109/EuroSimE.2017.7926281
  • 3. Biswas, K., Sinha, S., Shaw, S., Bandyopadhyay, J. & De, D. Observation of the unconventional optoelectronic properties of silicon conjugated graphene nanosheets. in 2017 Devices for Integrated Circuit (DevIC) 787–789 (IEEE, 2017). doi:10.1109/DEVIC.2017.8074060
  • 4. Tu, W. M. & Tseng, H. C. Graphene heat spreaders for thermal management of HBTs. 2017 Silicon Nanoelectron. Work. SNW 2017 2017-Janua, 111–112 (2017).
  • 5. Muruganathan, M., Moraru, D., Tabe, M. & Mizuta, H. Co-dopants induced tunnel-current enhancement and their interaction in silicon nano tunnel diode. 2017 Silicon Nanoelectron. Work. SNW 2017 2017-Janua, 1–2 (2017).
  • 6. Wu, J., Fan, Z., Chen, J. & Jiang, X. A study on W vacancy defect in mono-layer transition-metal dichalcogenide (TMD) TFETs through systematic ab initio calculations. 2017 Silicon Nanoelectron. Work. SNW 2017 2017-Janua, 9–10 (2017).
  • 7. Ghorbani-Asl, M., Kretschmer, S., Spearot, D. E. & Krasheninnikov, A. V. Two-dimensional MoS2 under ion irradiation: From controlled defect production to electronic structure engineering. 2D Mater. 4, (2017).
  • 8. Kaur, N. & Kaur, R. To elucidate the conductive behaviour of transition metals (Mn, Fe, Co, Ni) doped C20 molecular device. 8th Int. Conf. Comput. Commun. Netw. Technol. ICCCNT 2017 (2017). doi:10.1109/ICCCNT.2017.8203968
  • 9. Pan, Y. et al. Schottky Barriers in Bilayer Phosphorene Transistors. ACS Appl. Mater. Interfaces 9, 12694–12705 (2017).
  • 10. Jiang, H. & Stewart, D. A. Using Dopants to Tune Oxygen Vacancy Formation in Transition Metal Oxide Resistive Memory. ACS Appl. Mater. Interfaces 9, 16296–16304 (2017).
  • 11. Wang, Y. et al. Electrical Contacts in Monolayer Arsenene Devices. ACS Appl. Mater. Interfaces 9, 29273–29284 (2017).
  • 12. Pourasl, A. H., Ahmadi, M. T., Ismail, R. & Gharaei, N. Gas adsorption effect on the graphene nanoribbon band structure and quantum capacitance. Adsorption 23, 767–777 (2017).
  • 13. Jhon, Y. I. et al. Metallic MXene Saturable Absorber for Femtosecond Mode-Locked Lasers. Adv. Mater. 29, 1702496 (2017).
  • 14. Zang, X. et al. Synthesis of Single-Layer Graphene on Nickel Using a Droplet CVD Process. Adv. Mater. Interfaces 4, 1600783 (2017).
  • 15. Inge, S. V., Jaiswal, N. K. & Kondekar, P. N. Realizing Negative Differential Resistance/Switching Phenomena in Zigzag GaN Nanoribbons by Edge Fluorination: A DFT Investigation. Adv. Mater. Interfaces 4, 1700400 (2017).
  • 16. Kim, S. J. et al. Filled Skutterudites for Broadband Saturable Absorbers. Adv. Opt. Mater. 5, 1700096 (2017).
  • 17. Neeraj & Choudhary, S. Spin Transport in H 2 O Adsorbed SiCNT Based Magnetic Tunnel Junction Using Half Metallic Ferromagnetic Electrodes . Adv. Sci. Eng. Med. 9, 943–947 (2017).
  • 18. Kumar, V. & Choudhary, S. Understanding the Spin Transport in MgO Adsorbed Carbon Nanotube Based Magnetic Tunnel Junction. Adv. Sci. Eng. Med. 9, 307–310 (2017).
  • 19. Meena, S. & Choudhary, S. Tuning the tunneling magnetoresistance by using fluorinated graphene in graphene based magnetic junctions. AIP Adv. 7, 125008 (2017).
  • 20. Zhang, P. et al. Conductivity of graphene affected by metal adatoms. AIP Adv. 7, 035101 (2017).
  • 21. Xiang, Q. et al. Electronic structure and transport properties of quasi-one-dimensional carbon nanomaterials. AIP Adv. 7, 095104 (2017).
  • 22. Nejedlý, J. et al. Synthesis of Long Oxahelicenes by Polycyclization in a Flow Reactor. Angew. Chemie Int. Ed. 56, 5839–5843 (2017).
  • 23. Morshed, M., Hattori, H. T., Haque, A. & Olbricht, B. C. Magnesium diboride (MgB_2) as a saturable absorber for a ytterbium-doped Q-switched fiber laser. Appl. Opt. 56, 7611 (2017).
  • 24. Kaur, M., Sawhney, R. S. & Engles, D. Linear response formulism of a carbon nano-onion stringed to gold electrodes. Appl. Phys. A Mater. Sci. Process. 123, 292 (2017).
  • 25. Sengupta, A. On the junction physics of Schottky contact of (10, 10) MX2(MoS2, WS2) nanotube and (10, 10) carbon nanotube (CNT): an atomistic study. Appl. Phys. A Mater. Sci. Process. 123, 227 (2017).
  • 26. Harada, N., Jippo, H. & Sato, S. Theoretical study on high-frequency graphene-nanoribbon heterojunction backward diode. Appl. Phys. Express 10, 074001 (2017).
  • 27. Crovetto, A. et al. Interface band gap narrowing behind open circuit voltage losses in Cu2ZnSnS4 solar cells. Appl. Phys. Lett. 110, 083903 (2017).
  • 28. Liu, Y. Y., Li, B. L., Chen, S. Z., Jiang, X. & Chen, K. Q. Effect of room temperature lattice vibration on the electron transport in graphene nanoribbons. Appl. Phys. Lett. 111, 133107 (2017).
  • 29. Han, J., Feng, Y., Yao, K. & Gao, G. Y. Spin transport properties based on spin gapless semiconductor CoFeMnSi. Appl. Phys. Lett. 111, 132402 (2017).
  • 30. K., J. & D., J. T. Chemical functionalization and edge doping of zigzag graphene nanoribbon with l-(+)-leucine and group IB elements—A DFT study. Appl. Surf. Sci. 418, 406–413 (2017).
  • 31. Sharma, V., Srivastava, P. & Jaiswal, N. K. Prospects of asymmetrically H-terminated zigzag germanene nanoribbons for spintronic application. Appl. Surf. Sci. 396, 1352–1359 (2017).
  • 32. Aadhityan, A., Preferencial Kala, C. & John Thiruvadigal, D. The effect of electrodes on 11 acene molecular spin valve: Semi-empirical study. Appl. Surf. Sci. 418, 393–400 (2017).
  • 33. Guo, C., Wang, T., Xia, C. & Liu, Y. Edge modulation of electronics and transport properties of cliff-edge phosphorene nanoribbons. Appl. Surf. Sci. 426, 1256–1262 (2017).
  • 34. Zeidi, S. M. J., Torres, I., Monshi, M. M., Calizo, I. & Mehdi Aghaei, S. DFT study of adsorption behavior of NO, CO, NO 2 , and NH 3 molecules on graphene-like BC 3 : A search for highly sensitive molecular sensor. Appl. Surf. Sci. 427, 326–333 (2017).
  • 35. Nagarajan, V. & Chandiramouli, R. Adsorption studies of alcohol molecules on monolayer MoS2 nanosheet—A first-principles insights. Appl. Surf. Sci. 413, 109–117 (2017).
  • 36. Jaiswal, N. K., Tyagi, N., Kumar, A. & Srivastava, P. Inducing half-metallicity with enhanced stability in zigzag graphene nanoribbons via fluorine passivation. Appl. Surf. Sci. 396, 471–479 (2017).
  • 37. Shi, C. et al. Study of interfacial strain at the α-Al 2 O 3 /monolayer MoS 2 interface by first principle calculations. Appl. Surf. Sci. 428, 593–597 (2017).
  • 38. Meher Abhinav, E., Chandrasekaran, G. & Kasmir Raja, S. V. Strain and deformations engineered germanene bilayer double gate-field effect transistor by first principles. Appl. Surf. Sci. 418, 308–311 (2017).
  • 39. Berdiyorov, G. R. & Mahmoud, K. A. Effect of surface termination on ion intercalation selectivity of bilayer Ti3C2T2 (T = F, O and OH) MXene. Appl. Surf. Sci. 416, 725–730 (2017).
  • 40. Wu, D. et al. Oxygen-incorporated few-layer MoS2 vertically aligned on three-dimensional graphene matrix for enhanced catalytic performances in quantum dot sensitized solar cells. Carbon N. Y. 123, 756–766 (2017).
  • 41. Amorim, R. G. et al. Topological line defects in graphene for applications in gas sensing. Carbon N. Y. 129, 803–808 (2017).
  • 42. Yuan, P. F., Fan, Z. Q. & Zhang, Z. H. Magneto-electronic properties and carrier mobility in phagraphene nanoribbons: A theoretical prediction. Carbon N. Y. 124, 228–237 (2017).
  • 43. Zhang, W., Basaran, C. & Ragab, T. Impact of geometry on transport properties of armchair graphene nanoribbon heterojunction. Carbon N. Y. 124, 422–428 (2017).
  • 44. Fan, Z.-Q. Q. et al. Redox control of magnetic transport properties of a single anthraquinone molecule with different contacted geometries. Carbon N. Y. 113, 18–25 (2017).
  • 45. Li, B. L. & Chen, K. Q. Effects of electron-phonon interactions on the spin-dependent Seebeck effect in graphene nanoribbons. Carbon N. Y. 119, 548–554 (2017).
  • 46. Chen, S. Z. et al. Breaking surface states causes transformation from metallic to semi-conducting behavior in carbon foam nanowires. Carbon N. Y. 111, 867–877 (2017).
  • 47. Fan, Z. Q. et al. Symmetry-dependent spin transport properties of a single phenalenyl or pyrene molecular device. Carbon N. Y. 122, 687–693 (2017).
  • 48. Sen, S. Role of asymmetric magnetic electrodes in tuning spin selective rectification action of borazine [B3N3H6]. Chem. Phys. 491, 126–135 (2017).
  • 49. Gao, L., Yang, Z. Di & Zhang, G. A theoretical study for electronic and transport properties of covalent functionalized MoS2 monolayer. Chem. Phys. 490, 29–37 (2017).
  • 50. Nagarajan, V. & Chandiramouli, R. Investigation on electronic properties of functionalized arsenene nanoribbon and nanotubes: A first-principles study. Chem. Phys. 495, 35–41 (2017).
  • 51. Cao, L., Li, X., Liu, G., Liu, Z. & Zhou, G. Effect of amino on spin-dependent transport through a junction of fused oligothiophenes between graphene electrodes. Chem. Phys. 488–489, 17–21 (2017).
  • 52. Srivastava, R., Shahzad Khan, M., Shrivastava, S. & Srivastava, A. Electron transport in HBr adsorbed boron doped carbon nanotube. Chem. Phys. Lett. 667, 199–205 (2017).
  • 53. Shao, L., Zhao, J., Cui, B., Fang, C. & Liu, D. A first-principles study of overcrowded alkene-based light-driven rotary molecular motor as a possible optical molecular switch. Chem. Phys. Lett. 678, 216–221 (2017).
  • 54. Vakili, M., Sobhkhizi, A., Darugar, V., Kanaani, A. & Ajloo, D. A first-principles study of aryloxyanthraquinone-based optical molecular switch. Chem. Phys. Lett. 686, 140–147 (2017).
  • 55. Zhang, J., Qin, Z. & Yao, K. L. Pyridine “alligator-clip” as molecular negative differential resistor predicted by first-principles study. Chem. Phys. Lett. 688, 89–91 (2017).
  • 56. Kirk, M. L. et al. Heterospin biradicals provide insight into molecular conductance and rectification. Chem. Sci. 8, 5408–5415 (2017).
  • 57. Pedroza, L. S., Brandimarte, P., Rocha, A. R. & Fernández-Serra, M. V. Bias-dependent local structure of water molecules at a metallic interface. Chem. Sci. 9, 62–69 (2017).
  • 58. Fu, Q., Halck, N. B., Hansen, H. A., García Lastra, J. M. & Vegge, T. Computational Study of Nb-Doped-SnO2/Pt Interfaces: Dopant Segregation, Electronic Transport, and Catalytic Properties. Chem. Mater. 29, 1641–1649 (2017).
  • 59. Lu, J. et al. Many-body Effect, Carrier Mobility, and Device Performance of Hexagonal Arsenene and Antimonene. Chem. Mater. 29, 2191–2201 (2017).
  • 60. Shah, K. A. & Dar, J. R. Effect of doping on the transport properties of single-walled carbon nanotube two probe systems. Chinese J. Phys. 55, 1142–1148 (2017).
  • 61. Jamali, M. F., Tagani, M. B. & Soleimani, H. R. Improvement of the thermoelectric efficiency of pyrene-based molecular junction with doping engineering. Chinese Phys. B 26, 123101 (2017).
  • 62. Ma, Z. et al. Spin-filter effect and spin-polarized optoelectronic properties in annulene-based molecular spintronic devices. Chinese Phys. B 26, 067201 (2017).
  • 63. Zhang, L., Zhou, Y., Dai, X., Zhao, Z. & Li, H. Electronic transport properties of lead nanowires. Chinese Phys. B 26, 073102 (2017).
  • 64. Yang, K. W. et al. Spin-dependent transport characteristics of nanostructures based on armchair arsenene nanoribbons. Chinese Phys. B 26, 098509 (2017).
  • 65. Dai, X. et al. Electronic transport properties of single-wall boron nanotubes. Chinese Phys. B 26, 087310 (2017).
  • 66. Lv, Y. Z., Zhao, P. & Liu, D. S. Spin Caloritronic Transport of (2×1) Reconstructed Zigzag MoS2Nanoribbons. Chinese Phys. Lett. 34, 107301 (2017).
  • 67. Lv, Y. Z., Zhao, P. & Liu, D. S. Magnetic Transport Properties of Fe-Phthalocyanine Dimer with Carbon Nanotube Electrodes. Chinese Phys. Lett. 34, 047302 (2017).
  • 68. Wang, G., Long, M. Q. & Zhang, D. Fano Resonance Effect in CO-Adsorbed Zigzag Graphene Nanoribbons. Chinese Phys. Lett. 34, 097303 (2017).
  • 69. Ye, M. et al. Electronic Transport Properties of Diblock Co-Oligomer Molecule Devices Sandwiched between Nitrogen Doping Armchair Graphene Nanoribbon Electrodes. Chinese Phys. Lett. 34, 117101 (2017).
  • 70. El-Nahas, A. M., Gamea, A., El-Hendawy, M. M. & Yoshizawa, K. Electrical conductivity of dithiophene-based diblock molecular junctions. Comput. Theor. Chem. 1099, 64–74 (2017).
  • 71. Dai, C. J. et al. Substituent effect on the transport properties of dihydroazulene-based molecular optical switch: A way to tune the switching properties. Comput. Theor. Chem. 1103, 48–55 (2017).
  • 72. Berdiyorov, G. R., Carignano, M. A. & Madjet, M. E. Effect of hydrostatic strain on the electronic transport properties of CsPbI3. Comput. Mater. Sci. 137, 314–317 (2017).
  • 73. Wang, L. et al. Prediction of new group IV-V-VI monolayer semiconductors based on first principle calculation. Comput. Mater. Sci. 135, 160–164 (2017).
  • 74. Hu, D. et al. The magnetoresistance effect and spin-polarized photocurrent of zigzag graphene-graphyne nanoribbon heterojunctions. Comput. Mater. Sci. 136, 1–11 (2017).
  • 75. Yan, T. et al. Current rectification induced by V-doped and Sc-doped in Ti2CO2 devices. Comput. Mater. Sci. 138, 175–182 (2017).
  • 76. Tyagi, N., Jaiswal, N. K., Kovačević, G. & Srivastava, P. On the evolution and electronic properties of self-assembled gold nanowires. Comput. Mater. Sci. 130, 222–231 (2017).
  • 77. Mehdi Aghaei, S., Torres, I. & Calizo, I. Emergence of strong ferromagnetism in silicene nanoflakes via patterned hydrogenation and its potential application in spintronics. Comput. Mater. Sci. 138, 204–212 (2017).
  • 78. Li, H. et al. Theoretical study of electronic transport properties of lead nanowires doped with silicon. Comput. Mater. Sci. 136, 198–206 (2017).
  • 79. Zhang, J. & Yao, K. L. Radical based molecular transport system as good molecular spintronics device predicted by first-principles study. Comput. Mater. Sci. 133, 93–98 (2017).
  • 80. Teichert, F., Zienert, A., Schuster, J. & Schreiber, M. Electronic transport in metallic carbon nanotubes with mixed defects within the strong localization regime. Comput. Mater. Sci. 138, 49–57 (2017).
  • 81. Lin, L. et al. ELSI: A unified software interface for Kohn–Sham electronic structure solvers. Comput. Phys. Commun. 222, 267–285 (2017).
  • 82. Papior, N., Lorente, N., Frederiksen, T., García, A. & Brandbyge, M. Improvements on non-equilibrium and transport Green function techniques: The next-generation TRANSIESTA. Comput. Phys. Commun. 212, 8–24 (2017).
  • 83. Matsuura, Y. Tunnel magnetoresistance of homocatenated silicon and germanium clusters. Curr. Appl. Phys. 17, 1465–1468 (2017).
  • 84. Lowenberger, A. & Li, Q. Comprehensive Modeling and Simulation of the Effects of Surface Defects on Graphene Chemical Sensors. ECS Trans. 80, 29–39 (2017).
  • 85. Chen, P.-A., Lee, J.-W., Chiang, M.-H. & Hsu, W.-C. Simulation Based Study of Oxygen Plasma Induced Defects on Zigzag Graphene Nanoribbons. ECS Trans. 80, 463–471 (2017).
  • 86. Berrada, S. et al. (Invited) Modelling and Simulation of Advanced Semiconductor Devices. ECS Trans. 80, 33–42 (2017).
  • 87. Vej-Hansen, U. G. et al. New Platinum Alloy Catalysts for Oxygen Electroreduction Based on Alkaline Earth Metals. Electrocatalysis 8, 594–604 (2017).
  • 88. Wu, D. et al. Hierarchical TiO2 Structures Derived from F− Mediated Oriented Assembly as Triple-functional Photoanode Material for Improved Performances in CdS/CdSe Sensitized Solar Cells. Electrochim. Acta 248, 79–89 (2017).
  • 89. Wu, D. et al. ZnO Nanorods with Tunable Aspect Ratios Deriving from Oriented-attachment for Enhanced Performance in Quantum-dot Sensitized Solar Cells. Electrochim. Acta 231, 1–12 (2017).
  • 90. Iitsuka, H. et al. Crystal Structure of (1R,2S)-1,2-Bis(4-Chlorophenyl)-3,8-Dimethoxyacenaphthene-1,2-Diol: Tetrameric String of Four Conformers Connected By Classical Hydrogen Bonds and Molecular Accumulation Alignment By Linking of the Tetramers With the Aid of Non-Classi. Eur. Chem. Bull. 6, 273 (2017).
  • 91. Jha, K. K., Srivastava, P., Sharma, V., Tyagi, N. & Jaiswal, N. K. Structural, magnetic and electronic properties of armchair graphene nanoribbons interacting with Co: DFT investigations. Ferroelectrics 519, 178–186 (2017).
  • 92. Lee, J., Sadi, T., Georgiev, V., Todri-Sanial, A. & Asenov, A. A Hierarchical Model for CNT and Cu-CNT Composite Interconnects: From Density Functional Theory to Circuit-Level Simulations. Hal-Lirmm.Ccsd.Cnrs.Fr (2017).
  • 93. Liang, J. et al. A Survey of Carbon Nanotube Interconnects for Energy Efficient Integrated Circuits. IEEE Circuits Syst. Mag. 17, 47–62 (2017).
  • 94. Hu, F.-F. F. et al. Nitrogen dioxide gas sensor based on monolayer SnS: A first-principle study. IEEE Electron Device Lett. 38, 983–986 (2017).
  • 95. Nagarajan, V. & Chandiramouli, R. Borospherene molecular device for detection of n-butylamine vapors – a DFT study. IEEE Sens. J. 18, 1–1 (2017).
  • 96. Xu, Y. et al. Monolayer ZnS as a Promising Candidate for NH3Sensor: A First-Principle Study. IEEE Sens. J. 17, 6515–6521 (2017).
  • 97. Hafsi, B., Khaldi, W., Kalboussi, A., Boubaker, A. & Nasri, A. High-Sensitivity Sensor Using C 60 -Single Molecule Transistor . IEEE Sens. J. 18, 248–254 (2017).
  • 98. Maity, I., Ghosh, K., Rahaman, H. & Bhattacharyya, P. Selectivity Tuning of Graphene Oxide Based Reliable Gas Sensor Devices by Tailoring the Oxygen Functional Groups: A DFT Study Based Approach. IEEE Trans. Device Mater. Reliab. 17, 738–745 (2017).
  • 99. Anu et al. High-Performance Single-Electron Transistor Based on Metal-Organic Complex of Thiophene: First Principle Study. IEEE Trans. Electron Devices 64, 4628–4635 (2017).
  • 100. Saha, Di. & Mahapatra, S. Asymmetric Junctions in Metallic-Semiconducting-Metallic Heterophase MoS2. IEEE Trans. Electron Devices 64, 2457–2460 (2017).
  • 101. Niu, C. et al. First-Principles Investigations of TiGe/Ge Interface and Recipes to Reduce the Contact Resistance. IEEE Trans. Electron Devices 64, 3775–3780 (2017).
  • 102. Zienert, A. et al. Feasible Device Architectures for Ultrascaled CNTFETs. IEEE Trans. Nanotechnol. 17, 100–107 (2017).
  • 103. Kumar, S. et al. Effective Doping of Monolayer Phosphorene by Surface Adsorption of Atoms for Electronic and Spintronic Applications. IETE J. Res. 63, 205–215 (2017).
  • 104. Lee, J. et al. The impact of vacancy defects on CNT interconnects: From statistical atomistic study to circuit simulations. Int. Conf. Simul. Semicond. Process. Devices, SISPAD 2017-Septe, 157–160 (2017).
  • 105. Lee, J. et al. Atoms-to-circuits simulation investigation of CNT interconnects for next generation CMOS technology. Int. Conf. Simul. Semicond. Process. Devices, SISPAD 2017-Septe, 153–156 (2017).
  • 106. Kaur, M., Sawhney, R. S. & Engles, D. Electron transport in doped fullerene molecular junctions. Int. J. Comput. Mater. Sci. Eng. 06, 1750019 (2017).
  • 107. Choudhary, S. & Chauhan, A. First principles study on transport characteristics of SiCNT-based field effect transistor. Int. J. Electron. Lett. 5, 246–254 (2017).
  • 108. Bala, M., Patel, D. J. . B. & Rajbir. Modeling and Simulation of CNT using VNL. Int. J. Eng. Trends Technol. 7, 12410–12412 (2017).
  • 109. Yang, A. et al. The switching behaviors induced by torsion angle in a diblock co-oligomer molecule with tailoring graphene nanoribbon electrodes. Int. J. Mod. Phys. B 32, 1850036 (2017).
  • 110. Han, L. et al. Negative differential resistance and magnetoresistance in zigzag borophene nanoribbons. Int. J. Mod. Phys. B 32, 1850033 (2017).
  • 111. Joshi, S., Kausar, S. & Joshi, S. Electrical properties of nanoscale field effect transistor. Int. J. Nanoparticles 9, 111 (2017).
  • 112. Tiwari, D. L. & Sivasankaran, K. Improved Performance of h-BN Encapsulated Double Gate Graphene Nanomesh Field Effect Transistor for Short Channel Length. Int. J. Nanosci. 17, 1760016 (2017).
  • 113. Baral, B., Biswal, S. M., De, D. & Sarkar, A. Effect of gate-length downscaling on the analog/RF and linearity performance of InAs-based nanowire tunnel FET. Int. J. Numer. Model. Electron. Networks, Devices Fields 30, (2017).
  • 114. Staykov, A., Ullah, S., Rodrigues-Filho, U. P., Cruz, J. M. Y. S. & Ferreira-Neto, E. P. The stability of titania-silica interface. Int. J. Quantum Chem. 118, e25495 (2017).
  • 115. Dey, D., Roy, P., De, D. & Ghosh, T. Detection of Ammonia and Phosphine Gas using Heterojunction Biomolecular Chain with Multilayer GaAs Nanopore Electrode. J Nanostruct 7, 21–31 (2017).
  • 116. Ye, M., Su, Y.-H., Tu, Z.-Y., Zhang, B.-Q. & Xia, C.-J. Switching behaviors of butadienimine molecular devices sandwiched between graphene nanoribbons electrodes. Jpn. J. Appl. Phys. 56, 105101 (2017).
  • 117. Konabe, S. & Yamamoto, T. Piezoelectric coefficients of bulk 3R transition metal dichalcogenides. Jpn. J. Appl. Phys. 56, 098002 (2017).
  • 118. Mogi, H. et al. Scanning tunneling microscopy/spectroscopy on MoS 2 embedded nanowire formed in CVD-grown Mo 1− x W x S 2 alloy. Jpn. J. Appl. Phys. 56, 08LB06 (2017).
  • 119. Li, W., Wang, T., Dai, X., Ma, Y. & Tang, Y. Effects of electric field on the electronic structures of MoS2/arsenene van der Waals heterostructure. J. Alloys Compd. 705, 486–491 (2017).
  • 120. Kokabu, T., Takashima, K., Inoue, S., Matsumura, Y. & Yamamoto, T. Transport phenomena of electrons at the carbon nanotube interface with molecular adsorption. J. Appl. Phys. 122, 015308 (2017).
  • 121. Chen, T. et al. Spin-filtering and giant magnetoresistance effects in polyacetylene-based molecular devices. J. Appl. Phys. 122, 035103 (2017).
  • 122. Vaidya, D., Lodha, S. & Ganguly, S. Ab-initio study of NiGe/Ge Schottky contact. J. Appl. Phys. 121, 145701 (2017).
  • 123. Long, M. et al. Perfect spin filtering, rectifying and negative differential resistance effects in armchair graphene nanoribbons. J. Appl. Phys. 121, 093903 (2017).
  • 124. Wang, T. X. et al. Effects of B and N modified interface and applied bias on the magnetoresistance in Fe/MgO/Fe magnetic tunnel junctions. J. Appl. Phys. 121, 123901 (2017).
  • 125. Chauhan, Y. S., Jain, P., Agarwal, A., Yadav, C. & Rastogi, P. Band-to-band tunneling in Γ valley for Ge source lateral tunnel field effect transistor: Thickness scaling. J. Appl. Phys. 122, 014502 (2017).
  • 126. Chen, P. A., Chiang, M. H. & Hsu, W. C. All-zigzag graphene nanoribbons for planar interconnect application. J. Appl. Phys. 122, 034301 (2017).
  • 127. Song, X. J. et al. Effects of high-k dielectric environment on the full ballistic transport properties of monolayer MoS2 FETs. J. Appl. Phys. 121, 144505 (2017).
  • 128. Matsuura, Y. Tunnel magnetoresistance of a molecular chain homo-catenated by group IV elements. J. Appl. Phys. 121, 165501 (2017).
  • 129. Lanzillo, N. A. Ab Initio evaluation of electron transport properties of Pt, Rh, Ir, and Pd nanowires for advanced interconnect applications. J. Appl. Phys. 121, 175104 (2017).
  • 130. Zhou, W.-X. et al. Large anisotropic thermal conductivity and excellent thermoelectric properties observed in carbon foam. J. Appl. Phys. 122, 024304 (2017).
  • 131. Vohra, R., Bhat, Y., Kaur, M. & Sawhney, R. S. Scrutiny of electron transport properties of adenine molecule under dissimilar miller orientations. J. Bionanoscience 11, 363–369 (2017).
  • 132. Jensen, A. et al. Complex band structure and electronic transmission eigenchannels. J. Chem. Phys. 147, 224104 (2017).
  • 133. Jia, W. & Lin, L. Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory. J. Chem. Phys. 147, 144107 (2017).
  • 134. Kershaw, V. F. & Kosov, D. S. Nonequilibrium Green’s function theory for nonadiabatic effects in quantum electron transport. J. Chem. Phys. 147, 1–35 (2017).
  • 135. Parashar, S. & Srivastava, P. Modeling of asymmetric biphenyl molecular devices using palladium electrodes. J. Comput. Theor. Nanosci. 14, 2345–2348 (2017).
  • 136. Kaur, R. P., Sawhney, R. S. & Engles, D. Designing nano molecular sensor towards envisaging insufficiency of oxygen. J. Comput. Theor. Nanosci. 14, 2302–2306 (2017).
  • 137. Yang, J., Li, W., Li, L., Zhu, C. & Mao, L. F. Conductive path along aggregated O-O bonds and its disruption as oxygen vacancy: Ab initio calculations. J. Comput. Theor. Nanosci. 14, 4377–4383 (2017).
  • 138. Kumar, M., Puri, N. K., Tyagi, N. & Srivastava, P. Band gap engineering of armchair graphene nanoribbons via Mn/Cr termination. J. Comput. Theor. Nanosci. 14, 2401–2404 (2017).
  • 139. Lee, J. H. & Shin, M. Interplay between a Gaussian wave packet and a non-reflecting potential analyzed using the wigner equation. J. Comput. Theor. Nanosci. 14, 1329–1338 (2017).
  • 140. Bhat, Y., Vohra, R., Kaur, M. & Sawhney, R. S. Impact of different metallic electrodes on quantum transport through deoxyribonucleic acid. J. Comput. Theor. Nanosci. 14, 4137–4142 (2017).
  • 141. Wicklein, S. General considerations and implications of isolated oxygen vacancies in oxide-based filamentary ReRAM devices. J. Comput. Electron. 16, 1038–1044 (2017).
  • 142. Wang, L., Zhang, Z., Ding, B. & Guo, Y. Inversion of rectification characteristics modulated by ribbon widths in armchair graphene/h-BN nano-ribbon hetero-junctions with different interface types. J. Comput. Electron. 16, 601–609 (2017).
  • 143. Barabash, S. V. Prediction of new metastable HfO2phases: toward understanding ferro- and antiferroelectric films. J. Comput. Electron. 16, 1227–1235 (2017).
  • 144. Yuan, S., Wang, S., Wang, Y. & Ling, Q. Effect of molecular structure on spin-dependent electron transport in biferrocene-based molecular junctions: a first-principles study. J. Comput. Electron. 16, 340–346 (2017).
  • 145. Nagarajan, V., Dhivya, G. & Chandiramouli, R. First-principles investigation on transport properties of Zn 2 SnO 4 molecular device and response toward NO 2 gas molecules. J. Comput. Electron. 17, 1–8 (2017).
  • 146. Bakir, M., Lawrence, M. A. W., Ferhat, M. & Conry, R. R. Spectroscopic, electrochemical and X-ray crystallographic properties of a novel palladium(II) complex of thioamide deprotonated di-2-pyridyl ketone thiosemicarbazone (dpktsc-H)−. J. Coord. Chem. 70, 3048–3064 (2017).
  • 147. Zhai, B. gai, Ma, Q. lan & Huang, Y. M. Instability of the Characteristic Emissions of Dopant Tb in ZnO Hexagonal Pyramids. J. Electron. Mater. 46, 947–954 (2017).
  • 148. Nancy Anna Anasthasiya, A., Khaneja, M. & Jeyaprakash, B. G. Electronic Structure Calculations of Ammonia Adsorption on Graphene and Graphene Oxide with Epoxide and Hydroxyl Groups. J. Electron. Mater. 46, 5642–5656 (2017).
  • 149. Wang, L., Zhao, J., Ding, B. & Guo, Y. The Effects of Negative Differential Resistance, Bipolar Spin-Filtering, and Spin-Rectifying on Step-Like Zigzag Graphene Nanoribbons Heterojunctions with Single or Double Edge-Saturated Hydrogen. J. Electron. Mater. 46, 535–543 (2017).
  • 150. Li, H. et al. Parity Effects Induced by the Resonant Electronic States Coupling in Polyacetylene-Based Devices. J. Electron. Mater. 46, 5121–5126 (2017).
  • 151. He, Y., Huang, Y. M., Zhai, B., Yang, L. & Liu, D. Tuning the photoluminescence of Eu2+ and Eu3+ co-doped SrSO4 through post annealing technique. J. Lumin. 194, 485–493 (2017).
  • 152. Zhai, B. gai, Yang, L., Ma, Q. lan, Liu, X. & Huang, Y. M. Mechanism of the prolongation of the green afterglow of SrAl2O4:Dy3+caused by the use of H3BO3flux. J. Lumin. 181, 78–87 (2017).
  • 153. Xia, C. et al. A type-II GeSe/SnS heterobilayer with a suitable direct gap, superior optical absorption and broad spectrum for photovoltaic applications. J. Mater. Chem. A 5, 13400–13410 (2017).
  • 154. Li, S., Peng, Z., Zheng, J. & Pan, F. Optimizing CdTe-metal interfaces for high performance solar cells. J. Mater. Chem. A 5, 7118–7124 (2017).
  • 155. Zhou, Y., Li, Y., Li, J., Dong, J. & Li, H. Electronic transport properties of carbon and boron nitride chain heterojunctions. J. Mater. Chem. C 5, 1165–1178 (2017).
  • 156. Li, L. & Shi, W. Tuning electronic structures of Sc2CO2/MoS2polar-nonpolar van der Waals heterojunctions: Interplay of internal and external electric fields. J. Mater. Chem. C 5, 8128–8134 (2017).
  • 157. Zhao, W., Zou, D., Yang, C. L. & Sun, Z. Spin transport properties and spin logic gates in manganese phthalocyanine-based molecular combinational circuits. J. Mater. Chem. C 5, 8862–8868 (2017).
  • 158. Kaur, M., Sawhney, R. S. & Engles, D. Ab-initio molecular characterization of nonclassical fullerenes cluster using two probe approach. J. Mater. Res. 32, 414–425 (2017).
  • 159. Kaur, S., Narang, S. B. & Randhawa, D. K. K. Influence of the pore shape and dimension on the enhancement of thermoelectric performance of graphene nanoribbons. J. Mater. Res. 32, 1149–1159 (2017).
  • 160. Zhai, B. gai & Huang, Y. M. Green photoluminescence and afterglow of Tb-doped SrAl2O4. J. Mater. Sci. 52, 1813–1822 (2017).
  • 161. Sengupta, A. Atomistic study of electrostatics and carrier transport properties of CNT@MS2(M = Mo, W) and CNT@BN core–shell nanotubes. J. Mater. Sci. 52, 8119–8131 (2017).
  • 162. Maity, I., Ghosh, K., Rahaman, H. & Bhattacharyya, P. Tuning of electronic properties of edge oxidized armchair graphene nanoribbon by the variation of oxygen amounts and positions. J. Mater. Sci. Mater. Electron. 28, 9039–9047 (2017).
  • 163. Hariharan, R. M. & Thiruvadigal, D. J. Effect of anchoring atom and electrostatic gating on the electronic transport properties in single molecular electronic devices. J. Mater. Sci. Mater. Electron. 28, 601–609 (2017).
  • 164. Sharma, P., Singh, S., Gupta, S. & Kaur, I. Enhancing linearity in I–V characteristics by B/N doping in graphene for communication devices. J. Mater. Sci. Mater. Electron. 28, 7668–7676 (2017).
  • 165. Kaur, M., Sawhney, R. S. & Engles, D. Morphology pursuance in C20 fullerene molecular junction: ab initio implementation. J. Micromechanics Mol. Phys. 02, 1750007 (2017).
  • 166. BENDER, H. et al. Structural characterization of SnS crystals formed by chemical vapour deposition. J. Microsc. 268, 276–287 (2017).
  • 167. Kaur, R. P., Sawhney, R. S. & Engles, D. Electrical characterization of C28 fullerene junctions formed with group 1B metal electrodes. J. Mol. Graph. Model. 76, 296–304 (2017).
  • 168. Kaur, R. P., Sawhney, R. S. & Engles, D. First principle electron transport modeling of Be-doped organic molecular junctions. J. Mol. Graph. Model. 75, 199–208 (2017).
  • 169. Kaur, M., Sawhney, R. S. & Engles, D. Proliferating miller indices of C20 fullerene device under DFT-NEGF regime. J. Mol. Graph. Model. 71, 184–191 (2017).
  • 170. Dey, D., Roy, P. & De, D. Atomic scale modeling of electrically doped p-i-n FET from adenine based single wall nanotube. J. Mol. Graph. Model. 76, 118–127 (2017).
  • 171. Kaur, R. & Kaur, J. The electronic transport properties of B40 fullerenes with chalcogens as anchor atoms. J. Mol. Model. 23, 351 (2017).
  • 172. Kaur, M., Sawhney, R. S. & Engles, D. The DFT-NEGF scrutiny of doped fullerene junctions. J. Mol. Model. 23, 221 (2017).
  • 173. Kaur, R. & Kaur, N. Reconnoitring the current characteristics of the double C20fullerene molecular device in two probe configuration. J. Mol. Model. 23, 255 (2017).
  • 174. Sergeyev, D. M. & Shunkeyev, K. S. Computer Simulation of Electrical Characteristics of the Carbon Nanochains. J. Nano- Electron. Phys. 9, 06019-1-06019–6 (2017).
  • 175. Dey, D., Roy, P. & De, D. Design and Electronic Characterization of Bio-Molecular QCA: A First Principle Approach. J. Nano Res. 49, 202–214 (2017).
  • 176. Choudhary, S., Harode, S. & Dhopte, C. Understanding the Spin Transport in MgO–HfO 2 Bilayer Insulating Barrier Magnetic Tunnel Junction . J. Nanoelectron. Optoelectron. 12, 661–665 (2017).
  • 177. Chen, X.-L., Huang, B.-J., Zhang, C.-W., Li, P. & Wang, P.-J. Tunable SnO 2 Nanoribbon by Electric Fields and Hydrogen Passivation. J. Nanomater. 2017, 1–12 (2017).
  • 178. Van Dyck, C. & Ratner, M. A. Molecular Junctions: Control of the Energy Gap Achieved by a Pinning Effect. J. Phys. Chem. C 121, 3013–3024 (2017).
  • 179. Dai, X., Zhang, L., Li, J. & Li, H. Metal-Semiconductor Transition of Single-Wall Armchair Boron Nanotubes Induced by Atomic Depression. J. Phys. Chem. C 121, 26096–26101 (2017).
  • 180. Zhang, Z., Zhao, Y. & Ouyang, G. Strain Modulation of Electronic Properties of Monolayer Black Phosphorus. J. Phys. Chem. C 121, 19296–19304 (2017).
  • 181. Kole, A. & Radhakrishnan, K. Study of Potential Change, Charge Distribution, Voltage Drop, Band Lineup, and Transmission Spectrum of Molecular Break Junction under Low Bias. J. Phys. Chem. C 121, 12903–12910 (2017).
  • 182. Zhang, L., Wu, C., Fang, Y., Ding, X. & Sun, J. Computational Design of Porous Graphenes for Alkane Isomer Separation. J. Phys. Chem. C 121, 10063–10070 (2017).
  • 183. Li, Y., Sui, W. & Li, J. C. Interfacial Effects on Resistive Switching of Flexible Polymer Thin Films Embedded with TiO2 Nanoparticles. J. Phys. Chem. C 121, 7944–7950 (2017).
  • 184. Zhang, G. P., Wang, S., Wei, M. Z., Hu, G. C. & Wang, C. K. Tuning the Direction of Rectification by Adjusting the Location of the Bipyridyl Group in Alkanethiolate Molecular Diodes. J. Phys. Chem. C 121, 7643–7648 (2017).
  • 185. Li, J. C., Sui, W. & Li, Y. Interfacial Effects on Resistive Switching of Polymer Films Embedded with Different Nanomaterials. J. Phys. Chem. C 121, 13723–13728 (2017).
  • 186. Koley, S. & Chakrabarti, S. In silico test of different derivatives of donor-σ-acceptor system to realize bipolar and unipolar spin rectifier. J. Phys. Chem. C 121, 21695–21702 (2017).
  • 187. Sarswat, P. K., Sarkar, S., Yi, G. & Free, M. L. Phosphorus-Doped SnTe-Type Needle-like Crystals: Band Structure Modifications and Electronic Properties. J. Phys. Chem. C 121, 18263–18273 (2017).
  • 188. Ebadi, M., Lacey, M. J., Brandell, D. & Araujo, C. M. Density Functional Theory Modeling the Interfacial Chemistry of the LiNO3 Additive for Lithium-Sulfur Batteries by Means of Simulated Photoelectron Spectroscopy. J. Phys. Chem. C 121, 23324–23332 (2017).
  • 189. El-Nahas, A. M., Staykov, A. & Yoshizawa, K. Electrical Conductance and Diode-Like Behavior of Substituted Azulene. J. Phys. Chem. C 121, 2504–2511 (2017).
  • 190. Lu, J. Y., Ge, Q., Li, H., Raza, A. & Zhang, T. Direct Prediction of Calcite Surface Wettability with First-Principles Quantum Simulation. J. Phys. Chem. Lett. 8, 5309–5316 (2017).
  • 191. Maldonado, F. & Stashans, A. DFT study of Ag and La codoped BaTiO3. J. Phys. Chem. Solids 102, 136–141 (2017).
  • 192. Stradi, D., Jelver, L., Smidstrup, S. & Stokbro, K. Method for determining optimal supercell representation of interfaces. J. Phys. Condens. Matter 29, 185901 (2017).
  • 193. Yang, Z. et al. The tunneling magnetoresistance and spin-polarized optoelectronic properties of graphyne-based molecular magnetic tunnel junctions. J. Phys. D. Appl. Phys. 50, 075103 (2017).
  • 194. Chen, P. S., Fan, S. T., Lan, H. S. & Liu, C. W. Band calculation of lonsdaleite Ge. J. Phys. D. Appl. Phys. 50, 015107 (2017).
  • 195. Chen, C., Wang, X.-F., Li, Y.-S., Cheng, X.-M. & Yao, A.-L. Single-band negative differential resistance in metallic armchair MoS 2 nanoribbons. J. Phys. D. Appl. Phys. 50, 465302 (2017).
  • 196. Zeng, J., Chen, K.-Q. & Long, M. An important rule for realizing metal → half-metal → semiconductor transition in single-molecule junctions. J. Phys. D. Appl. Phys. 50, 215102 (2017).
  • 197. Sun, Y.-N., Wang, X.-F., Zhai, M.-X. & Yao, A.-L. Tunable magnetism and metallicity in As-doped InSe quadruple layers. J. Phys. D. Appl. Phys. 50, 215003 (2017).
  • 198. Dixit, H., Konar, A., Pandey, R. & Ethirajan, T. How thin barrier metal can be used to prevent Co diffusion in the modern integrated circuits? J. Phys. D. Appl. Phys. 50, 455103 (2017).
  • 199. Cheng, J.-F. et al. The enhanced spin-polarized transport behaviors through cobalt benzene–porphyrin–benzene molecular junctions: the effect of functional groups. J. Phys. Condens. Matter 29, 175201 (2017).
  • 200. Doore, K. et al. Electronic structure of multi-walled carbon fullerenes. J. Phys. Condens. Matter 29, 075302 (2017).
  • 201. Guo, C., Xia, C., Wang, T. & Liu, Y. Carbon-doping-induced negative differential resistance in armchair phosphorene nanoribbons. J. Semicond. 38, 033005 (2017).
  • 202. Singh, A. K., Choudhary, S. & Smith, S. Understanding the Effect of Twisting Graphene Sheet on Its Magnetoresistance and Spin Filtration Properties. J. Supercond. Nov. Magn. 30, 3497–3501 (2017).
  • 203. Choudhary, G. & Choudhary, S. First-Principle Study of Effects of Magnesium Oxide Adsorption in SiCNT-Based Magnetic Tunnel Junction. J. Supercond. Nov. Magn. 30, 2303–2308 (2017).
  • 204. Mitchell, D. R. G., Hart, J. N., Sorrell, C. C., Koshy, P. & Adabifiroozjaei, E. Mullite-glass and mullite-mullite interfaces: Analysis by molecular dynamics (MD) simulation and high-resolution TEM. J. Am. Ceram. Soc. 101, 428–439 (2017).
  • 205. Stará, I. G. et al. Large Converse Piezoelectric Effect Measured on a Single Molecule on a Metallic Surface. J. Am. Chem. Soc. 140, 940–946 (2017).
  • 206. Kim, Y.-H. H. et al. Stretching-Induced Conductance Variations as Fingerprints of Contact Configurations in Single-Molecule Junctions. J. Am. Chem. Soc. 139, 8286–8294 (2017).
  • 207. Aragonès, A. C. et al. Metal-Controlled Magnetoresistance at Room Temperature in Single-Molecule Devices. J. Am. Chem. Soc. 139, 5768–5778 (2017).
  • 208. Yang, Q., Xiong, W., Zhu, L., Gao, G. & Wu, M. Chemically Functionalized Phosphorene: Two-Dimensional Multiferroics with Vertical Polarization and Mobile Magnetism. J. Am. Chem. Soc. 139, 11506–11512 (2017).
  • 209. Cantwell, R., Knies, D. L., McConnell, M., Hamm, S. C. & Dmitriyeva, O. Engineering Palladium Surfaces to Enhance the Electrochemical Storage of Hydrogen. J. Electrochem. Soc. 164, A3462–A3468 (2017).
  • 210. Liu, W., Meng, F.-H., Zhao, J.-H. & Jiang, X.-H. A first-principles study on the electronic transport properties of zigzag graphane/graphene nanoribbons. J. Theor. Comput. Chem. 16, 1750032 (2017).
  • 211. Effect of Twisting and Stretching on Magneto Resistance and Spin Filtration in CNTs. Magnetochemistry 3, 27 (2017).
  • 212. Biswas, K., Sinha, S., Shaw, S., De, D. & Bandyopadhyay, J. Bandgap Engineering of Graphene Nanosheets Upon Heavily Doping with Silver Atoms. Mater. Focus 6, 121–126 (2017).
  • 213. Singh, S., Sarkar, A. De & Kaur, I. A comparative and a systematic study on the effects of B, N doping and C-atom vacancies on the band gap in narrow zig-zag graphene nanoribbons via quantum transport calculations. Mater. Res. Bull. 87, 167–176 (2017).
  • 214. Kumar, M. Negative differential resistance and switching behavior in single wall bamboo-shape carbon nanotubes based molecular device: A first-principles study nanoscale device design. Mater. Res. Bull. 91, 148–154 (2017).
  • 215. Nayyar, P., Kaur, M., Vohra, R. & Sawhney, R. S. To envisage charge transport attributes of doped Porphine devices. Mater. Res. Express 4, 085011 (2017).
  • 216. Bhatnagar, D., Singh, S., Yadav, S., Kumar, A. & Kaur, I. Experimental and theoretical investigation of relative optical band gaps in graphene generations. Mater. Res. Express 4, 015101 (2017).
  • 217. Sakina, S. H. et al. Improving graphene nanoribbon gas sensing behavior through warping. Mater. Res. Express 4, 015003 (2017).
  • 218. García-Merino, J. A. et al. Magneto-conductive encryption assisted by third-order nonlinear optical effects in carbon/metal nanohybrids. Mater. Res. Express 4, 035601 (2017).
  • 219. Wang, J., Yang, G., Ye, X., Sun, R. & Yao, C. Magnetic polaritons enhanced absorption of phosphorene in the near-infrared and visible region. Mater. Sci. Eng. B Solid-State Mater. Adv. Technol. 226, 24–28 (2017).
  • 220. Islam, M. R., Meem, J. F., Sathie, R. A., Ahmed Jamal, G. R. & Rahman, M. A. Chirality Dependence of Gas Adsorption Property of Single Wall Carbon Nanotubes. Mater. Sci. Forum 889, 248–252 (2017).
  • 221. Orudzhev, G. S., Ismayilova, N. A. & Jafarova, V. N. Electronic structure and effective masses of TlInSe2under pressure. Mater. Sci. Pol. 35, 857–860 (2017).
  • 222. Ismayilova, N. A. & Orudzhev, G. S. Vacancy formation energy for the charged and neutral states of TlGaSe2 crystal. Metallofiz. i Noveishie Tekhnologii 39, 657–664 (2017).
  • 223. Nowak, R. & Jabłoński, R. Dopant-Based Charge Sensing Utilizing P-I-N Nanojunction. Metrol. Meas. Syst. 24, 391–399 (2017).
  • 224. Sarkar, S., Sarswat, P. K., Zeng, W. & Free, M. L. Conceptualization of doped black P thin films for potential use in photovoltaics with validation from first principle calculations. in Minerals, Metals and Materials Series 395–399 (2017). doi:10.1007/978-3-319-51091-0_38
  • 225. Schneider, J. et al. ATK-ForceField: A new generation molecular dynamics software package. Model. Simul. Mater. Sci. Eng. 25, 085007 (2017).
  • 226. Li, Y. et al. Band structures of one-dimensional buckled Arsenene nanoribbons: Strain and quantum size modulations. Mod. Phys. Lett. B 31, 1750341 (2017).
  • 227. Ismayilova, N. A., Orudzhev, G. S. & Jabarov, S. H. First-principle calculation of the electronic structure, DOS and effective mass TlInSe 2 . Mod. Phys. Lett. B 31, 1750155 (2017).
  • 228. Kaur, M., Sawhney, R. S. & Engles, D. Smallest fullerene-like clusters in two-probe device junctions: first principle study. Mol. Phys. 115, 1678–1686 (2017).
  • 229. Hagelberg, F., Kaiser, A., Sukuba, I. & Probst, M. Spin filter properties of armchair graphene nanoribbons with substitutional Fe atoms. Mol. Phys. 115, 2231–2241 (2017).
  • 230. Xia, C. J. et al. Effect of the anchoring groups on the switching behaviour of the dihydroazulene/vinylheptafulvene molecular junction with zigzag-edged graphene nanoribbons electrodes. Mol. Phys. 115, 1606–1613 (2017).
  • 231. Solov’yov, I. A., Korol, A. V. & Solov’yov, A. V. Composite Systems and Material Interfaces. in Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer 255–276 (Springer International Publishing, 2017). doi:10.1007/978-3-319-56087-8_7
  • 232. Marmolejo-Tejada, J. M. et al. Proximity Band Structure and Spin Textures on Both Sides of Topological-Insulator/Ferromagnetic-Metal Interface and Their Charge Transport Probes. Nano Lett. 17, 5626–5633 (2017).
  • 233. Ryu, T., Lansac, Y. & Jang, Y. H. Shuttlecock-Shaped Molecular Rectifier: Asymmetric Electron Transport Coupled with Controlled Molecular Motion. Nano Lett. 17, 4061–4066 (2017).
  • 234. Stradi, D., Papior, N. R., Hansen, O. & Brandbyge, M. Field Effect in Graphene-Based van der Waals Heterostructures: Stacking Sequence Matters. Nano Lett. 17, 2660–2666 (2017).
  • 235. Ghorbani-Asl, M. et al. Breaking the electrical barrier between copper and carbon nanotubes. Nanoscale 9, 8458–8469 (2017).
  • 236. Iwasaki, T., Muruganathan, M., Schmidt, M. E. & Mizuta, H. Partial hydrogenation induced interaction in a graphene-SiO2 interface: Irreversible modulation of device characteristics. Nanoscale 9, 1662–1669 (2017).
  • 237. Janas, D., Milowska, K. Z., Bristowe, P. D. & Koziol, K. K. K. Improving the electrical properties of carbon nanotubes with interhalogen compounds. Nanoscale 9, 3212–3221 (2017).
  • 238. Lu, J. et al. Black phosphorus transistors with van der Waals-type electrical contacts. Nanoscale 9, 14047–14057 (2017).
  • 239. Wu, D. D., Liu, Q. B., Fu, H. H. & Wu, R. How to realize a spin-dependent Seebeck diode effect in metallic zigzag γ-graphyne nanoribbons? Nanoscale 9, 18334–18342 (2017).
  • 240. Shityakov, S., Roewer, N., Förster, C. & Broscheit, J.-A. A. In Silico Modeling of Indigo and Tyrian Purple Single-Electron Nano-Transistors Using Density Functional Theory Approach. Nanoscale Res. Lett. 12, 439 (2017).
  • 241. Huan, H., Chen, L. & Ye, X. Strain Effect on the Electronic and Optical Properties of CdSe Nanowires. Nanoscale Res. Lett. 12, 178 (2017).
  • 242. Kang, D., Wang, B., Xia, C. & Li, H. Perfect Spin Filter in a Tailored Zigzag Graphene Nanoribbon. Nanoscale Res. Lett. 12, 357 (2017).
  • 243. R. Sabbaghi‎-Nadooshan  ; M. Siasar Karbasaki. Diagnosis GLY120 Antigen for the Blood ‎and Breast Cancers Using Graphene ‎Nanosheet. Nanosci. Technol. 13, 327–333 (2017).
  • 244. Gu, K. et al. Two-dimensional hybrid layered materials: strain engineering on the band structure of MoS 2 /WSe 2 hetero-multilayers. Nanotechnology 28, 365202 (2017).
  • 245. Stetsovych, O. et al. From helical to planar chirality by on-surface chemistry. Nat. Chem. 9, 213–218 (2017).
  • 246. Pobelov, I. V. et al. Dynamic breaking of a single gold bond. Nat. Commun. 8, 15931 (2017).
  • 247. Li, X.-X. et al. Gate-controlled reversible rectifying behaviour in tunnel contacted atomically-thin MoS2 transistor. Nat. Commun. 8, 970 (2017).
  • 248. Siria, A., Bocquet, M.-L. & Bocquet, L. New avenues for the large-scale harvesting of blue energy. Nat. Rev. Chem. 1, 0091 (2017).
  • 249. Bondarchuk, S. V. & Minaev, B. F. Two isomeric solid carbon nitrides with 1:1 stoichiometry which exhibit strong mechanical anisotropy. New J. Chem. 41, 13140–13148 (2017).
  • 250. Narin, P., Kutlu, E., Atmaca, G., Lişesivdin, S. B. & Özbay, E. A first principles investigation of the effect of aluminum, gallium and indium impurities on optical properties of β-Si3N4 structure. Optik (Stuttg). 147, 115–122 (2017).
  • 251. Ismayilova, N. A. & Jabarov, S. H. First-principles study of the electronic structure and dos spectrum of TlGaSe2. Optoelectron. Adv. Mater. Rapid Commun. 11, 353–356 (2017).
  • 252. Xie, F. et al. Tuning of the electronic and transport properties of phosphorene nanoribbons by edge types and edge defects. Org. Electron. physics, Mater. Appl. 42, 21–27 (2017).
  • 253. Matsuura, Y. Tunnel magnetoresistance of π-cyclopentadienyl complexes of the main group elements. Org. Electron. physics, Mater. Appl. 48, 41–45 (2017).
  • 254. Cao, L., Li, X., Liu, G., Liu, Z. & Zhou, G. The spin-charge transport properties for a graphene-based molecular junction: A first-principles study. Org. Electron. physics, Mater. Appl. 48, 357–364 (2017).
  • 255. Luo, A. Y. et al. Electronic structure, carrier mobility and device properties for mixed-edge phagraphene nanoribbon by hetero-atom doping. Org. Electron. physics, Mater. Appl. 51, 277–286 (2017).
  • 256. Kuang, W., Ai, X. X., Fan, Z. Q. & Zhang, Z. H. Structural, electronic, and magnetic properties of zigzag-edged BN nanoribbons with 558-type line defects. Org. Electron. physics, Mater. Appl. 44, 210–216 (2017).
  • 257. Wang, S., Wei, M. Z., Hu, G. C., Wang, C. K. & Zhang, G. P. Mechanisms of the odd-even effect and its reversal in rectifying performance of ferrocenyl-n-alkanethiolate molecular diodes. Org. Electron. physics, Mater. Appl. 49, 76–84 (2017).
  • 258. Xie, F., Fan, Z. Q., Chen, K. Q., Zhang, X. J. & Long, M. Q. Influence of anchoring groups on single-molecular junction conductance: Theoretical comparative study of thiol and amine. Org. Electron. physics, Mater. Appl. 50, 198–203 (2017).
  • 259. Peng, J. & Chen, K. Q. Tuning the electronic properties by magnetic fields in zigzag-edge graphyne nanoribbons with symmetric and asymmetric edge hydrogenations. Org. Electron. physics, Mater. Appl. 43, 175–181 (2017).
  • 260. Deng, X. Q., Zhang, Z. H., Sun, L. & Wu, L. J. Modulation of the magnetic properties in zigzag-edge graphene nanoribbons by connection sites. Org. Electron. physics, Mater. Appl. 41, 376–383 (2017).
  • 261. Deng, Y. X., Chen, S. Z., Zeng, Y., Zhou, W. X. & Chen, K. Q. Large spin rectifying and high-efficiency spin-filtering in superior molecular junction. Org. Electron. physics, Mater. Appl. 50, 184–190 (2017).
  • 262. Xie, L., Chen, S. Z., Zhou, W. X. & Chen, K. Q. Large rectifying ratio in a nitrogen-doped armchair graphene device modulated by the gate voltage. Org. Electron. physics, Mater. Appl. 46, 150–157 (2017).
  • 263. Zhao, J. et al. Spin-filter silicene devices induced by asymmetric electrodes. Org. Electron. physics, Mater. Appl. 49, 187–193 (2017).
  • 264. Xie, F. et al. Tuning the I[sbnd]V characteristic of a cruciform diamine molecular device by connected position and B/N doping. Org. Electron. physics, Mater. Appl. 48, 1–6 (2017).
  • 265. Nasri, A., Boubaker, A., Hafsi, B., Khaldi, W. & Kalboussi, A. A comparison study of electrode material effects on the molecular single electron transistor. Org. Electron. physics, Mater. Appl. 48, 7–11 (2017).
  • 266. Li, M., Zhang, D., Gao, Y., Cao, C. & Long, M. Half-metallicity and spin-polarization transport properties in transition-metal atoms single-edge-terminated zigzag α-graphyne nanoribbons. Org. Electron. physics, Mater. Appl. 44, 168–175 (2017).
  • 267. Zhao, J. et al. Spin transport properties in silicene-based heterojunctions with different edge hydrogenation. Org. Electron. physics, Mater. Appl. 41, 333–339 (2017).
  • 268. Sui, W., Li, Y. & Li, J. C. Temperature dependent electron transport in oligo (3-methylthiophene) derivative molecular devices. Org. Electron. physics, Mater. Appl. 47, 1–8 (2017).
  • 269. An, Y. et al. The rectifying effect of heterojunctions composed of carbon and boron nitride nanotubes. Org. Electron. physics, Mater. Appl. 50, 43–47 (2017).
  • 270. Zhou, Y. H., Zhang, X., Ji, C., Liu, Z. M. & Chen, K. Q. The length and hydrogenation effects on electronic transport properties of carbon-based molecular wires. Org. Electron. physics, Mater. Appl. 51, 332–340 (2017).
  • 271. Fan, Z. Q., Sun, W. Y., Jiang, X. W., Luo, J. W. & Li, S. S. Two dimensional Schottky contact structure based on in-plane zigzag phosphorene nanoribbon. Org. Electron. physics, Mater. Appl. 44, 20–24 (2017).
  • 272. Shi, F. V., Lv, Y. Z., Zhao, P. & Liu, D. S. Spin filtering effect in colorimetric chemosensor L-based molecular devices modulated with different transition metal ions. Phys. B Condens. Matter 513, 10–14 (2017).
  • 273. Patil, U. & Muralidharan, B. Resonant enhancement in nanostructured thermoelectric performance via electronic thermal conductivity engineering. Phys. E Low-Dimensional Syst. Nanostructures 85, 27–33 (2017).
  • 274. Li, H. et al. Mechanical properties investigation on single-wall ZrO 2 nanotubes: A finite element method with equivalent Poisson’s ratio for chemical bonds. Phys. E Low-dimensional Syst. Nanostructures 98, 23–28 (2017).
  • 275. Min, Y., Zhong, C. G. & Yao, K. L. Spin-polarized transport properties of 1,3-dimethylpropynylidene-based molecular devices. Phys. E Low-Dimensional Syst. Nanostructures 94, 92–95 (2017).
  • 276. Luo, Y. et al. Electric field effects on electronic characteristics of arsenene nanoribbons. Phys. E Low-Dimensional Syst. Nanostructures 94, 64–69 (2017).
  • 277. Han, Q., Liu, Z., Zhou, L., Yu, Y. & Wu, X. Effect of tubular chiralities of single-walled ZnO nanotubes on electronic transport. Phys. E Low-Dimensional Syst. Nanostructures 88, 149–156 (2017).
  • 278. Yang, Z. et al. Transport properties and device-design of Z-shaped MoS2 nanoribbon planar junctions. Phys. E Low-dimensional Syst. Nanostructures 93, 143–147 (2017).
  • 279. Chiu, Y. C., Cheng, C. H., Chang, C. Y., Tang, Y. T. & Chen, M. C. Investigation of strain-induced phase transformation in ferroelectric transistor using metal-nitride gate electrode. Phys. Status Solidi - Rapid Res. Lett. 11, 1600368 (2017).
  • 280. Yang, Z. et al. Electronic structures and transport properties of a MoS2-NbS2 nanoribbon lateral heterostructure. Phys. Chem. Chem. Phys. 19, 1303–1310 (2017).
  • 281. Zhu, L., Li, R. & Yao, K. Temperature-controlled colossal magnetoresistance and perfect spin Seebeck effect in hybrid graphene/boron nitride nanoribbons. Phys. Chem. Chem. Phys. 19, 4085–4092 (2017).
  • 282. Yuan, P. F., Zhang, Z. H., Fan, Z. Q. & Qiu, M. Electronic structure and magnetic properties of penta-graphene nanoribbons. Phys. Chem. Chem. Phys. 19, 9528–9536 (2017).
  • 283. Li, Y., Zhou, Y., Zhou, X., Wang, L. & Li, H. Uncoiling of helical boron nitride-graphene nanoribbons in a single-walled carbon nanotube. Phys. Chem. Chem. Phys. 19, 2095–2103 (2017).
  • 284. Liu, J., Zhang, Z. H., Yuan, P. F. & Fan, Z. Q. Structural and magneto-electronic properties and electric field-mediated effects for transition metal-terminated zigzag h-BN nanoribbons. Phys. Chem. Chem. Phys. 19, 4469–4477 (2017).
  • 285. Zeng, H. L., Guo, Y. D., Yan, X. H. & Zhou, J. Hydrogenated carbon nanotube-based spin caloritronics. Phys. Chem. Chem. Phys. 19, 21507–21513 (2017).
  • 286. Zhang, M. et al. The electronic transport properties of zigzag phosphorene-like MX (M = Ge/Sn, X = S/Se) nanostructures. Phys. Chem. Chem. Phys. 19, 17210–17215 (2017).
  • 287. Wang, J. et al. A study on the electronic and interfacial structures of monolayer ReS2-metal contacts. Phys. Chem. Chem. Phys. 19, 27052–27058 (2017).
  • 288. Chen, X. P., Zheng, K., Ye, H. Y., Yang, Q. & Tan, C. J. A two-dimensional van der Waals CdS/germanene heterojunction with promising electronic and optoelectronic properties: DFT + NEGF investigations. Phys. Chem. Chem. Phys. 19, 18330–18337 (2017).
  • 289. Bondarchuk, S. V. & Minaev, B. F. Super high-energy density single-bonded trigonal nitrogen allotrope - A chemical twin of the cubic gauche form of nitrogen. Phys. Chem. Chem. Phys. 19, 6698–6706 (2017).
  • 290. Hu, R., Zhang, Z. H. & Fan, Z. Q. BN nanoflake quantum-dot arrays: Structural stability, and electronic and half-metallic properties. Phys. Chem. Chem. Phys. 19, 20137–20146 (2017).
  • 291. Meena, S. & Choudhary, S. Enhancing TMR and spin-filtration by using out-of-plane graphene insulating barrier in MTJs. Phys. Chem. Chem. Phys. 19, 17765–17772 (2017).
  • 292. Zhang, X. et al. The dynamic conductance response and mechanics-modulated memristive behavior of the Azurin monolayer under cyclic loads. Phys. Chem. Chem. Phys. 19, 6757–6767 (2017).
  • 293. Ma, X. et al. DFT coupled with NEGF study of ultra-sensitive HCN and HNC gases detection and distinct I – V response based on phosphorene . Phys. Chem. Chem. Phys. 19, 30852–30860 (2017).
  • 294. Zeng, J. & Chen, K. Q. Huge magnetoresistance induced by half-metal-semiconductor phase transition in a one-dimensional spin chain: A first-principles study. Phys. Chem. Chem. Phys. 19, 9417–9423 (2017).
  • 295. Liu, Q. B., Wu, D. D. & Fu, H. H. Edge-defect induced spin-dependent Seebeck effect and spin figure of merit in graphene nanoribbons. Phys. Chem. Chem. Phys. 19, 27132–27139 (2017).
  • 296. Saha, D. & Mahapatra, S. Anisotropic transport in 1T′ monolayer MoS2 and its metal interfaces. Phys. Chem. Chem. Phys. 19, 10453–10461 (2017).
  • 297. Yu, S. et al. Piezoelectricity enhancement and bandstructure modification of atomic defect-mediated MoS2 monolayer. Phys. Chem. Chem. Phys. 19, 24271–24275 (2017).
  • 298. Markussen, T. et al. Electron-phonon scattering from Green’s function transport combined with molecular dynamics: Applications to mobility predictions. Phys. Rev. B 95, 245210 (2017).
  • 299. Gunst, T., Markussen, T., Palsgaard, M. L. N., Stokbro, K. & Brandbyge, M. First-principles electron transport with phonon coupling: Large scale at low cost. Phys. Rev. B 96, 1–5 (2017).
  • 300. Smidstrup, S. et al. First-principles Green’s-function method for surface calculations: A pseudopotential localized basis set approach. Phys. Rev. B 96, 1–19 (2017).
  • 301. Jelver, L., Larsen, P. M., Stradi, D., Stokbro, K. & Jacobsen, K. W. Determination of low-strain interfaces via geometric matching. Phys. Rev. B 96, 085306 (2017).
  • 302. Zotti, L. A. & Pérez, R. Platinum atomic contacts: From tunneling to contact. Phys. Rev. B 95, 125438 (2017).
  • 303. Abreu, E. et al. Ultrafast electron-lattice coupling dynamics in <math> <msub> <mi>VO</mi> <mn>2</mn> </msub> </math> and <math> <mrow> <msub> <mi mathvariant=“normal”>V</mi> <mn>2</mn> </msub> <msub> <mi mathvariant=“normal”>O</mi> <mn>3</mn> </msub> </mrow> </math> thin. Phys. Rev. B 96, 094309 (2017).
  • 304. Kumar, N., Rúa, A., Fernández, F. E. & Lysenko, S. Ultrafast diffraction conoscopy of the structural phase transition in VO2: Evidence of two lattice distortions. Phys. Rev. B 95, 235157 (2017).
  • 305. Khan, M. A., Erementchouk, M., Hendrickson, J. & Leuenberger, M. N. Electronic and optical properties of vacancy defects in single-layer transition metal dichalcogenides. Phys. Rev. B 95, 245435 (2017).
  • 306. Houchins, G., Crook, C. B., Zhu, J. X., Balatsky, A. V. & Haraldsen, J. T. Voltage-dependent spin flip in magnetically substituted graphene nanoribbons: Towards the realization of graphene-based spintronic devices. Phys. Rev. B 95, 155450 (2017).
  • 307. Lysenko, S. et al. Ultrafast structural dynamics of <math> <msub> <mi>VO</mi> <mn>2</mn> </msub> </math>. Phys. Rev. B 96, 075128 (2017).
  • 308. Musfeldt, J. L. et al. Electronic chirality in the metallic ferromagnet Fe1/3TaS2 . Phys. Rev. B 96, 205119 (2017).
  • 309. Ternes, M. et al. Strong paramagnon scattering in single atom Pd contacts. Phys. Rev. B 96, 035155 (2017).
  • 310. Masuda, K. & Miura, Y. Bias voltage effects on tunneling magnetoresistance in Fe/ MgAl2 O4/ Fe(001) junctions: Comparative study with Fe/MgO/Fe(001) junctions. Phys. Rev. B 96, 054428 (2017).
  • 311. Liu, F. et al. Creation of half-metallic f -orbital Dirac fermion with superlight elements in orbital-designed molecular lattice . Phys. Rev. B 96, 085134 (2017).
  • 312. Fan, Z.-Q. et al. In-plane Schottky-barrier field-effect transistors based on 1 T /2 H heterojunctions of transition-metal dichalcogenides . Phys. Rev. B 96, 165402 (2017).
  • 313. Dolui, K. & Nikolić, B. K. Spin-memory loss due to spin-orbit coupling at ferromagnet/heavy-metal interfaces: Ab initio spin-density matrix approach. Phys. Rev. B 96, 220403 (2017).
  • 314. Gunst, T., Kaasbjerg, K. & Brandbyge, M. Flexural-Phonon Scattering Induced by Electrostatic Gating in Graphene. Phys. Rev. Lett. 118, 046601 (2017).
  • 315. Kumar, N., Rúa, A., Lu, J., Fernández, F. & Lysenko, S. Ultrafast Excited-State Dynamics of <math display=“inline”> <mrow> <msub> <mrow> <mi mathvariant=“normal”>V</mi> </mrow> <mrow> <mn>3</mn> </mrow> </msub> <msub> <mrow> <mi mathvariant=“normal”>O</mi> </mrow> <mrow> <mn>5</mn> </mrow> </msub> </mrow> </ma. Phys. Rev. Lett. 119, 057602 (2017).
  • 316. Wu, Q. et al. Achieving giant tunneling electroresistance and magnetoresistance by BaTiO3/SrTiO3 barrier and Heusler alloy electrode. Phys. Rev. Mater. 1, 074409 (2017).
  • 317. Shiga, T. et al. Designing Nanostructures for Phonon Transport via Bayesian Optimization. Phys. Rev. X 7, 021024 (2017).
  • 318. Hu, L., Guo, Y., Yan, X., Zeng, H. & Zhou, J. Electronic transport properties in [n]cycloparaphenylenes molecular devices. Phys. Lett. A 381, 2107–2111 (2017).
  • 319. Wang, S. L., Yang, C. L., Wang, M. S., Ma, X. G. & Xin, J. G. Negative differential resistance and switch behavior of T-BxNy (x, y = 5, 6, 11) molecular junctions. Phys. Lett. Sect. A Gen. At. Solid State Phys. 381, 1493–1497 (2017).
  • 320. Wang, L., Ding, B. & Guo, Y. The electronic transport characteristics of hybridized hexagon beryllium sulfide and graphene nanoribbons. Phys. Lett. Sect. A Gen. At. Solid State Phys. 381, 30–35 (2017).
  • 321. Meena, S. & Choudhary, S. Spin transport in carbon nanotubes bundles: An ab-initio study. Phys. Lett. Sect. A Gen. At. Solid State Phys. 381, 3431–3439 (2017).
  • 322. Zhao, W., Yang, C., Zou, D., Sun, Z. & Ji, G. Possibility of gas sensor based on C20 molecular devices. Phys. Lett. Sect. A Gen. At. Solid State Phys. 381, 1825–1830 (2017).
  • 323. Fan, B. & Chang, S. Confined state energies in AGNR semiconductor–semiconductor heterostructure. Phys. Lett. Sect. A Gen. At. Solid State Phys. 381, 319–322 (2017).
  • 324. Zhou, B. et al. Enhanced thermoelectric properties of the AGNR–GYNR heterojunctions. Phys. Lett. Sect. A Gen. At. Solid State Phys. 381, 3766–3772 (2017).
  • 325. Xiong, P. Y., Chen, S. Z., Zhou, W. X. & Chen, K. Q. Semiconductor-metal transition induced by giant Stark effect in blue phosphorene nanoribbons. Phys. Lett. Sect. A Gen. At. Solid State Phys. 381, 2016–2020 (2017).
  • 326. Kitagawa, Y. et al. Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex. Polyhedron 136, 125–131 (2017).
  • 327. Santhibhushan, B., Soni, M. & Srivastava, A. Optical properties of boron-group (V) hexagonal nanowires: DFT investigation. Pramana - J. Phys. 89, 14 (2017).
  • 328. Kaur, R. P., Sawhney, R. S. & Engles, D. Fullerene as alligator clips for electrical conduction through anthracene molecular junctions. Pramana - J. Phys. 88, 78 (2017).
  • 329. Bhushan, B. S., Srivastava, A., Bhadouria, J., Bhatia, R. & Mishra, P. Aromaticity influence on electron transport of molecular single electron transistor: DFT investigation. Proc. - 2016 IEEE Int. Symp. Nanoelectron. Inf. Syst. iNIS 2016 113–117 (2017). doi:10.1109/iNIS.2016.036
  • 330. Voinigescu, S. P. et al. Silicon Millimeter-Wave, Terahertz, and High-Speed Fiber-Optic Device and Benchmark Circuit Scaling Through the 2030 ITRS Horizon. Proc. IEEE 105, 1087–1104 (2017).
  • 331. Gulian, M., Melkonyan, G. & Kasthurirengan, S. An ab-initio framework for discovering high-temperature superconductors. Quantum Stud. Math. Found. 5, 89–101 (2017).
  • 332. Li, X. et al. Edge hydrogenation-induced spin-filtering and negative differential resistance effects in zigzag silicene nanoribbons with line defects. RSC Adv. 7, 25244–25252 (2017).
  • 333. Tang, G. P. et al. The effect of different hydrogen terminations on the structural and electronic properties in the triangular array graphene nanomeshes. RSC Adv. 7, 8927–8935 (2017).
  • 334. Li, J. et al. Distinctive electronic transport in pyridine-based devices with narrow graphene nanoribbon electrodes. RSC Adv. 7, 53696–53705 (2017).
  • 335. Monshi, M. M., Aghaei, S. M. & Calizo, I. Edge functionalized germanene nanoribbons: impact on electronic and magnetic properties. RSC Adv. 7, 18900–18908 (2017).
  • 336. Singh, S., De Sarkar, A., Singh, B. & Kaur, I. Electronic and transport behavior of doped armchair silicene nanoribbons exhibiting negative differential resistance and its FET performance. RSC Adv. 7, 12783–12792 (2017).
  • 337. Kole, A. & Radhakrishnan, K. Quantum mechanical investigation into the electronic transport properties of a memantine-functionalized gold nanopore biosensor for natural and mutated DNA nucleobase detection. RSC Adv. 7, 8474–8483 (2017).
  • 338. Kumar, N., Bhaumik, S., Sen, A., Shukla, A. P. & Pathak, S. D. One-pot synthesis and first-principles elasticity analysis of polymorphic MnO2 nanorods for tribological assessment as friction modifiers. RSC Adv. 7, 34138–34148 (2017).
  • 339. Su, W. X., Zuo, X., Xie, Z., Zhang, G. P. & Wang, C. K. Obvious modulation of rectifying performance by conjugation breaking of the bridging fragment in donor-bridge-acceptor molecular diodes. RSC Adv. 7, 14200–14205 (2017).
  • 340. Jiang, X. et al. Design of boron vacancy enhanced spin filtering graphene/BN zigzag nanoribbon heterojunctions. RSC Adv. 7, 7368–7374 (2017).
  • 341. Gao, H. & Liu, Z. DFT study of NO adsorption on pristine graphene. RSC Adv. 7, 13082–13091 (2017).
  • 342. Karpowicz, N. et al. Soft x-ray excitonics. Science (80-. ). 357, 1134–1138 (2017).
  • 343. M. Dieb, T. et al. MDTS: automatic complex materials design using Monte Carlo tree search. Sci. Technol. Adv. Mater. 18, 498–503 (2017).
  • 344. Xiao, C. et al. Layer-dependent semiconductor-metal transition of SnO/Si(001) heterostructure and device application. Sci. Rep. 7, 2570 (2017).
  • 345. Guo, C., Wang, T., Xia, C. & Liu, Y. Modulation of electronic transport properties in armchair phosphorene nanoribbons by doping and edge passivation. Sci. Rep. 7, 12799 (2017).
  • 346. Wang, Y., Zhu, K. & Shao, Q. A Cu-atom-chain current channel with a width of approximately 0.246 nm on (5, 0) single-wall carbon nanotube. Sci. Rep. 7, 12894 (2017).
  • 347. Hegde, G. & Bowen, R. C. Machine-learned approximations to Density Functional Theory Hamiltonians. Sci. Rep. 7, 42669 (2017).
  • 348. He, J.-J., Guo, Y.-D. & Yan, X.-H. Negative differential resistance and bias-modulated metal-to-insulator transition in zigzag C2N-h2D nanoribbon. Sci. Rep. 7, 43922 (2017).
  • 349. Zhu, L., Zou, F., Gao, G. & Yao, K. Spin-dependent thermoelectric effects in Fe-C6 doped monolayer MoS2. Sci. Rep. 7, 497 (2017).
  • 350. Wang, J. et al. Excellent Thermoelectric Properties in monolayer WSe2 Nanoribbons due to Ultralow Phonon Thermal Conductivity. Sci. Rep. 7, 41418 (2017).
  • 351. Cao, X.-H. et al. Excellent thermoelectric properties induced by different contact geometries in phenalenyl-based single-molecule devices. Sci. Rep. 7, 10842 (2017).
  • 352. Ismayilova, N. A., Orudjev, H. S. & Jabarov, S. H. Ab initio calculations of the electron spectrum and density of states of TlFeS2 and TlFeSe2 crystals. Semiconductors 51, 473–476 (2017).
  • 353. Berdiyorov, G. R., Madjet, M. E. & El-Mellouhi, F. Improved electronic transport properties of tin-halide perovskites. Sol. Energy Mater. Sol. Cells 170, 8–12 (2017).
  • 354. Li, H., Xiao, X., Tie, J. & Lu, J. Electronic and magnetic properties tuning of armchair BC2N nanoribbons by edge modification. Solid State Commun. 257, 27–31 (2017).
  • 355. Thirunavukkarasu, V. et al. Investigation of inversion, accumulation and junctionless mode bulk Germanium FinFETs. Superlattices Microstruct. 111, 649–655 (2017).
  • 356. Tiwari, S., Dolai, S., Rahaman, H. & Gupta, P. S. Effect of temperature & phonon scattering on the drain current of a MOSFET using SL-MoS2 as its channel material. Superlattices Microstruct. 111, 912–921 (2017).
  • 357. Kumar, M. Switching function of the diphenylacetylene molecule between carbon nanotubes & carbon chain: A DFT study. Superlattices Microstruct. 101, 101–108 (2017).
  • 358. Bayani, A. H., Dideban, D., Voves, J. & Moezi, N. Investigation of sub-10nm cylindrical surrounding gate germanium nanowire field effect transistor with different cross-section areas. Superlattices Microstruct. 105, 110–116 (2017).
  • 359. YAN, X. H. et al. EFFECTS OF THE MIXED Cu/O LAYER ON THE TRANSPORT PROPERTIES OF Cu/EuO-BASED TUNNEL JUNCTIONS. Surf. Rev. Lett. 24, 1750120 (2017).
  • 360. ZHANG, Y., YAN, X. H., GUO, Y. D. & XIAO, Y. Effect of Transition Metal Doping on Magnetization and Spin Transport of Domain Wall Made By Nickel Atomic Chain. Surf. Rev. Lett. 25, 1950012 (2017).
  • 361. LIAO, B. et al. First-Principles Study on Photoswitching Behavior in Single Molecule Junction. Surf. Rev. Lett. 25, 1850070 (2017).
  • 362. Monshi, M. M., Aghaei, S. M. & Calizo, I. Doping and defect-induced germanene: A superior media for sensing H2S, SO2and CO2gas molecules. Surf. Sci. 665, 96–102 (2017).
  • 363. Izawa, T., Takashima, K., Konabe, S. & Yamamoto, T. Optimization of thermoelectric power factor and deviation from Mott’s formula of edge-disordered semiconducting graphene nanoribbons. Synth. Met. 225, 98–102 (2017).
  • 364. Yang, J., Li, L., Mao, L.-F., Li, W. & Qin, H. Adsorption effect on the formation of conductive path in defective TiO 2 : ab initio calculations . Eur. Phys. J. Appl. Phys. 80, 10104 (2017).
  • 365. Nasir, S. N. F. M. et al. New Insights into Se/BiVO 4 Heterostructure for Photoelectrochemical Water Splitting: A Combined Experimental and DFT Study. J. Phys. Chem. C 121, 6218–6228 (2017).
  • 366. Fan, Z.-Q. Q., Jiang, X.-W. W., Wei, Z., Luo, J.-W. W. & Li, S.-S. S. Tunable Electronic Structures of GeSe Nanosheets and Nanoribbons. J. Phys. Chem. C 121, 14373–14379 (2017).
  • 367. Nenuwe, N.O; Ukhurebor, K. . Theoretical Study of the Structural and Electronic Properties of AlAs, InAs and AlxIn1-XAs Alloy. Trans. Niger. Assoc. Math. Phys. 4, 278–280 (2017).
  • 368. Sarswat, P. K., Sarkar, S. & Free, M. L. Tin-tellurium-phosphide: Investigation of composition dependent band structure and its experimental realization. Vacuum 146, 444–454 (2017).
  • 369. Sarkar, S., Sarswat, P. K., Yi, G. & Free, M. L. Modifying the band-structure and properties of zirconium telluride using phosphorus addition. Vacuum 146, 554–561 (2017).
atk/2017_年使用_quantumatk_发表的文章.txt · 最后更改: 2019/05/05 18:29 由 dong.dong