这是随意收集的不完整列表，仅供参考。

1. Bougherara, K., Al-Qaisi, S., Laref, A. et al. Ab initio Insight of the Electronic, Structural, Mechanical and Optical Properties of X3P2 (X= Mg, Ca) from GGA and Hybrid Functional (HSE06). J Supercond Nov Magn 35, 79–86 (2022). https://doi.org/10.1007/s10948-021-06009-3
2. Bhowmick, Rinki, Mausumi Chattopadhyaya, Shankar Prasad Mitra, Ajit Biswas, and Sabyasachi Sen. “Role of d-Orbital Electrons in Tuning Multifunctional Spintronic Action in pi-stacked Cn-C6H6-Fe-C6H6-C13-n.” Chemical Physics (2022): 111507. https://doi.org/10.1016/j.chemphys.2022.111507
   1. 自旋输运，分子电子学
3. Singh, Y. T., P. K. Patra, K. O. Obodo, and D. P. Rai. “N-doped direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a first-principles density functional theory (DFT) and MD-simulation.” Journal of Molecular Graphics and Modelling 111 (2022): 108111. https://doi.org/10.1016/j.jmgm.2021.108111
4. Zhang, Shengli, Hengze Qu, Jiang Cao, Yangyang Wang, Shengyuan A. Yang, Wenhan Zhou, and Haibo Zeng. “Extending Channel Scaling Limit of p-MOSFETs Through Antimonene With Heavy Effective Mass and High Density of State.” IEEE Transactions on Electron Devices (2022). https://doi.org/10.1109/TED.2021.3136497
5. Olejnik, Adrian, Mateusz Ficek, Katarzyna Siuzdak, and Robert Bogdanowicz. “Multi-pathway mechanism of polydopamine film formation at vertically aligned diamondised boron-doped carbon nanowalls.” Electrochimica Acta 409 (2022): 140000. https://doi.org/10.1016/j.electacta.2022.140000
6. Ng, Jin Quan, Qingyun Wu, L. K. Ang, and Yee Sin Ang. “Tunable electronic properties and band alignments of MoSi2N4/GaN and MoSi2N4/ZnO van der Waals heterostructures.” Applied Physics Letters 120, no. 10 (2022): 103101. https://doi.org/10.1063/5.0083736
7. Guo, Bo, Yao Guo, and Lianqiang Xu. “First-principles insight into the interfacial properties of epitaxial Bi2O2X (X= S, Se, Te) on SrTiO3 substrates.” Journal of Physics and Chemistry of Solids (2022): 110601. https://doi.org/10.1016/j.jpcs.2022.110601
8. Singh, Y. T., P. K. Patra, Nguyen N. Hieu, and D. P. Rai. “Study of electronic and mechanical properties of single walled Carbon nanotube (SWCNT) via substitutional Boron doping in zigzag and armchair pattern.” Surfaces and Interfaces 29 (2022): 101815. https://doi.org/10.1016/j.surfin.2022.101815
9. Chandiramouli, R., Kota Deepika, Korni Manideep Reddy, Baswa Swetha, and V. Nagarajan. “Methylcyclohexane and methyl methacrylate sensing studies using γ-arsenene nanoribbon–a first-principles investigation.” Computational and Theoretical Chemistry (2022): 113595. https://doi.org/10.1016/j.comptc.2022.113595
10. Shrivastava, Anup, Shivani Saini, and Sanjai Singh. “Ab-Initio investigations of electronic and optical properties of Sn-hBN hetero-structure.” Physica B: Condensed Matter 624 (2022): 413390. https://doi.org/10.1016/j.physb.2021.413390
11. Ghosh, Subir Kumar, and Divya Somvanshi. “First-principal insight of the gold-metal interaction to bilayer MoSe2 of AB and AA stacking order.” Solid State Communications 342 (2022): 114613. https://doi.org/10.1016/j.ssc.2021.114613
12. Borges-Martínez, Merlys, Nicolás Montenegro-Pohlhammer, Xiance Zhang, Diego E. Galvez-Aranda, Victor Ponce, Jorge M. Seminario, and Gloria Cárdenas-Jirón. “Fullerene binding effects in Al (III)/Zn (II) Porphyrin/Phthalocyanine photophysical properties and charge transport.” Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 269 (2022): 120740. https://doi.org/10.1016/j.saa.2021.120740
13. Nagarajan, V., Burra Vishnuja, and R. Chandiramouli. “Adsorption studies of SF6 and decomposed constituents on 4-8 arsenene nanotubes–a first-principles study.” Computational and Theoretical Chemistry (2022): 113663. https://doi.org/10.1016/j.comptc.2022.113663
14. Nagarajan, V., and R. Chandiramouli. “Sensing ability of Liquefied Petroleum Gas by Epsilon phosphorene nanosheets-a DFT investigation.” Journal of Materials NanoScience 9, no. 2 (2022): 132-137. https://www.pubs.thesciencein.org/journal/index.php/jmns/article/view/285
15. Wu, Qingyun, and Lay Kee Ang. “Giant tunneling magnetoresistance in atomically thin VSi2N4/MoSi2N4/VSi2N4 magnetic tunnel junction.” Applied Physics Letters 120, no. 2 (2022): 022401. https://doi.org/10.1063/5.0075046
16. Yin, Yiheng, Chen Shao, Hailing Guo, John Robertson, Zhaofu Zhang, and Yuzheng Guo. “Negative Differential Resistance Effect in “Cold” Metal Heterostructure Diodes.” IEEE Electron Device Letters 43, no. 3 (2022): 498-501. https://doi.org/10.1109/LED.2022.3146177
17. Ren, Xiaoxiong, Junsheng Huang, Ping Li, Yun Zhang, and Zhi‐Xin Guo. “Exotic Spintronic Properties of Transition‐Metal Monolayers on Graphyne.” Advanced Theory and Simulations (2021): 2100287. https://doi.org/10.1002/adts.202100287
18. Bhuvaneswari, R., V. Nagarajan, and R. Chandiramouli. “Recent advances in arsenene nanostructures towards prediction, properties, synthesis and applications.” Surfaces and Interfaces 28 (2022): 101610. https://doi.org/10.1016/j.surfin.2021.101610
19. Li, Bowen, Longlong Xu, Yuzheng Guo, and Huanglong Li. “Internal reverse-biased p–n junctions: A possible origin of the high resistance in chalcogenide superlattice for interfacial phase change memory.” Applied Physics Letters 120, no. 7 (2022): 073504. https://doi.org/10.1063/5.0081865
20. Humayun, Muhammad, Habib Ullah, Zhuo-Er Cheng, Asif Ali Tahir, Wei Luo, and Chundong Wang. “Au surface plasmon resonance promoted charge transfer in Z-scheme system enables exceptional photocatalytic hydrogen evolution.” Applied Catalysis B: Environmental (2022): 121322. https://doi.org/10.1016/j.apcatb.2022.121322
21. Gong, Kai, and Claire E. White. “Time-dependent phase quantification and local structure analysis of hydroxide-activated slag via X-ray total scattering and molecular modeling.” Cement and Concrete Research 151 (2022): 106642. https://doi.org/10.1016/j.cemconres.2021.106642
22. Bhuvaneswari, R., V. Nagarajan, and R. Chandiramouli. “DFT study on the adsorption properties of aldrin and dieldrin molecules on blue phosphorene nanotubes.” Physica B: Condensed Matter 626 (2022): 413545.https://doi.org/10.1016/j.physb.2021.413545
23. Harmandar, Kevser, Kevin Granados-Tavera, Merve Gezgin, Mehmet Nebioğlu, İlkay Şişman, Gloria Cárdenas-Jirón, Devrim Atilla, and Ayşe Gül Gürek. “A new sterically hindered asymmetric zinc phthalocyanine as an efficient sensitizer for dye-sensitized solar cells.” New Journal of Chemistry 46, no. 2 (2022): 714-725. https://doi.org/10.1039/D1NJ04441A
24. Ukraintsev, Egor, Václav Houska, and Bohuslav Rezek. “Small angle symmetry splitting of helicene-based molecular wires on pyrolytic graphite.” Carbon (2022). https://doi.org/10.1016/j.carbon.2022.03.013
25. Jyothi, M. S., V. Nagarajan, and R. Chandiramouli. “Adsorption studies of 2, 3-butanedione and acetic acid on ζ-phosphorene sheets based on the first-principles study.” Computational and Theoretical Chemistry 1208 (2022): 113548. https://doi.org/10.1016/j.comptc.2021.113548
26. Nasiri, Samaneh, Kai Wang, Mingjun Yang, Julien Guénolé, Qianqian Li, and Michael Zaiser. “Atomistic aspects of load transfer and fracture in CNT-reinforced aluminium.” Materialia (2022): 101376. https://doi.org/10.1016/j.mtla.2022.101376
27. Sibatov, R. T., R. M. Meftakhutdinov, and A. I. Kochaev. “Asymmetric XMoSiN2 (X= S, Se, Te) monolayers as novel promising 2D materials for nanoelectronics and photovoltaics.” Applied Surface Science 585 (2022): 152465. https://doi.org/10.1016/j.apsusc.2022.152465
28. Zhang, Lei, Binyuan Zhang, Liwei Jiang, and Yisong Zheng. “Giant magnetoresistance in spin valves realized by substituting Y-site atoms in Heusler lattice.” Journal of Physics: Condensed Matter 34, no. 20 (2022): 204003. https://iopscience.iop.org/article/10.1088/1361-648X/ac5779/meta
29. Jyothi, M. S., V. Nagarajan, and R. Chandiramouli. “Chemisorption of atrazine and diuron molecules on γ-arsenene nanosheet-a first-principles study.” Chemical Physics Letters (2022): 139484. https://doi.org/10.1016/j.cplett.2022.139484
30. Madrid, Jose Carlos Madrid, Junko Matsuda, K. W. A. T. I. Leonard, Hiroshige Matsumoto, and Kulbir Kaur Ghuman. “Molecular Dynamics Study of Oxygen-ion Diffusion in Yttria-Stabilized Zirconia Grain Boundaries.” Journal of Materials Chemistry A (2022). https://doi.org/10.1039/D1TA08309K
31. Özdoğan, Cem, and Hatice Kökten. “An approach for quantum capacitance of graphene, carbon nanotube, silicene and hexagonal boron nitride nanoscale supercapacitors by non-equilibrium Green’s function method.” FlatChem 31 (2022): 100313. https://doi.org/10.1016/j.flatc.2021.100313
32. Kumar, Jeevesh, and Mayank Shrivastava. “First-Principles Molecular Dynamics Insight into the Atomic Level Degradation Pathway of Phosphorene.” ACS omega (2022). https://doi.org/10.1021/acsomega.1c05353
33. Sang, Pengpeng, Qianwen Wang, Wei Wei, Lu Tai, Xuepeng Zhan, Yuan Li, and Jiezhi Chen. “Two-Dimensional Silicon Atomic Layer Field-Effect Transistors: Electronic Property, Metal-Semiconductor Contact, and Device Performance.” IEEE Transactions on Electron Devices (2022). https://doi.org/10.1109/TED.2021.3138362
34. Wang, Qianwen, Pengpeng Sang, Wei Wei, Yuan Li, and Jiezhi Chen. “Functionalized MoS2 Nanoribbons for Intrinsic Cold-Source Transistors: A Computational Study.” ACS Applied Nano Materials (2022). https://doi.org/10.1021/acsanm.1c03793
35. Tan, Zhibing, Wenlin Jiang, Chun Tang, Li-Chuan Chen, Liangliang Chen, Junyang Liu, Zitong Liu, Hao-Li Zhang, Deqing Zhang, and Wenjing Hong. “The Control of Intramolecular Through-Bond and Through-Space Coupling in Single-Molecule Junctions.” CCS Chemistry 4, no. 2 (2022): 713-721. https://doi.org/10.31635/ccschem.021.202000748
36. Ragone, Marco, Mahmoud Tamadoni Saray, Lance Long, Reza Shahbazian-Yassar, Farzad Mashayek, and Vitaliy Yurkiv. “Deep learning for mapping element distribution of high-entropy alloys in scanning transmission electron microscopy images.” Computational Materials Science 201 (2022): 110905. https://doi.org/10.1016/j.commatsci.2021.110905
37. Li, Quanjiang, Jingang Wang, Shenghui Chen, and Meishan Wang. “Impurity Controlled near Infrared Surface Plasmonic in AlN.” Nanomaterials 12, no. 3 (2022): 459. https://doi.org/10.3390/nano12030459
38. Nagarajan, V., and R. Chandiramouli. “Carbonyl sulfide and dimethyl sulfide adsorption studies on novel square-octagon antimonene sheets–a first-principles study.” Chemical Physics (2022): 111504. https://doi.org/10.1016/j.chemphys.2022.111504
39. Kong, Dezhi, Ye Wang, Shaozhuan Huang, Yew Von Lim, Minglang Wang, Tingting Xu, Jinhao Zang, Xinjian Li, and Hui Ying Yang. “Defect-Engineered 3D hierarchical NiMo3S4 nanoflowers as bifunctional electrocatalyst for overall water splitting.” Journal of Colloid and Interface Science 607 (2022): 1876-1887. https://doi.org/10.1016/j.jcis.2021.10.020
40. Stanojev, Jovana, Stevan Armakovic, Branimir Bajac, Jovan Matovic, and Vladimir V. Srdic. “PbSe sensitized with iodine and oxygen: a combined computational and experimental study.” Journal of Alloys and Compounds 896 (2022): 163119. https://doi.org/10.1016/j.jallcom.2021.163119
41. Yousaf, Muhammad, Yuzheng Lu, Enyi Hu, Baoyuan Wang, Majid Niaz Akhtar, Asma Noor, Muhammad Akbar, MAK Yousaf Shah, Faze Wang, and Bin Zhu. “Tunable magneto-optical and interfacial defects of Nd and Cr-doped bismuth ferrite nanoparticles for microwave absorber applications.” Journal of Colloid and Interface Science 608 (2022): 1868-1881. https://doi.org/10.1016/j.jcis.2021.09.182
42. Wang, Kunpeng, Lei Liu, Aisheng Song, Tianbao Ma, Hongdong Wang, Jianbin Luo, and Yuhong Liu. “Macroscale superlubricity under ultrahigh contact pressure in the presence of layered double hydroxide nanosheets.” Nano Research (2022): 1-10. https://link.springer.com/article/10.1007/s12274-021-4020-9
43. Xie, Hai-Qing, Kai-Yue Cui, Xi-Ya Cai, and Zhi-Qiang Fan. “P-type doping induced performance improvement of two-dimensional SiC transistors with 1T-phase MoS2 electrode.” Physics Letters A 431 (2022): 128007. https://doi.org/10.1016/j.physleta.2022.128007
44. Laudadio, Emiliano, Pierluigi Stipa, Luca Pierantoni, and Davide Mencarelli. “Phase Properties of Different HfO2 Polymorphs: A DFT-Based Study.” Crystals 12, no. 1 (2022): 90. https://doi.org/10.3390/cryst12010090
45. Ramaraj, Sankar Ganesh, Srijita Nundy, Pin Zhao, Durgadevi Elamaran, Asif Ali Tahir, Yasuhiro Hayakawa, Manoharan Muruganathan, Hiroshi Mizuta, and Sang-Woo Kim. “RF Sputtered Nb-Doped MoS2 Thin Film for Effective Detection of NO2 Gas Molecules: Theoretical and Experimental Studies.” ACS Omega (2022). https://doi.org/10.1021/acsomega.1c07274
46. Shah, Sayyar Ali, Li Xu, Rani Sayyar, Ting Bian, Zeyu Liu, Aihua Yuan, Xiaoping Shen, Iltaf Khan, Asif Ali Tahir, and Habib Ullah. “Growth of MoS2 nanosheets on M@ N-doped carbon particles (M= Co, Fe or CoFe Alloy) as an efficient electrocatalyst toward hydrogen evolution reaction.” Chemical Engineering Journal 428 (2022): 132126. https://doi.org/10.1016/j.cej.2021.132126
47. Hematian, Hadi, Egor Ukraintsev, and Bohuslav Rezek. “Strong Structural and Electronic Binding of Bovine Serum Albumin to ZnO via Specific Amino Acid Residues and Zinc Atoms.” ChemPhysChem 23, no. 2 (2022): e202100639. https://doi.org/10.1002/cphc.202100639
48. Song, Aisheng, Ruoyu Shi, Hongliang Lu, Xueyan Wang, Yuanzhong Hu, Hong-Jun Gao, Jianbin Luo, and Tianbao Ma. “Fluctuation of Interfacial Electronic Properties Induces Friction Tuning under an Electric Field.” Nano Letters (2022). https://doi.org/10.1021/acs.nanolett.1c04116
49. 【亮点文章】Xu, Gang, Xingyi Tan, and Dahua Ren. “The Magnetic and Thermally-Induced Spin-Related Transport Features Using Germanene Nanoribbons With Zigzag and Klein Edges.” Frontiers in Physics (2022): 55. https://doi.org/10.3389/fphy.2022.843273
50. Milowska, Karolina Z., Maciej Krzywiecki, Mike C. Payne, and Dawid Janas. “Effective doping of single-walled carbon nanotube films with bromine under ultrasound.” Materials & Design 213 (2022): 110310. https://doi.org/10.1016/j.matdes.2021.110310
51. Boschetto, Gabriele, and Aida Todri-Sanial. “Assessing doping strategies for monolayer MoS 2 towards non-enzymatic detection of cortisol: a first-principles study.” Physical Chemistry Chemical Physics 24, no. 2 (2022): 1048-1058. https://doi.org/10.1039/D1CP04116A
52. Dong, Xu-Dong, and Zong-Yan Zhao. “Boosting and regulating solar energy conversion performance of delafossite AgFeO 2 by spin polarization.” Journal of Materials Chemistry A 10, no. 9 (2022): 4800-4816. https://doi.org/10.1039/D1TA10442J
53. Zhu, H. H., N. Liu, Y. L. Feng, K. L. Yao, and S. Y. Wang. “Dual spin filtering and negative differential resistance effects in vanadium doped zigzag phosphorene nanoribbons with different edge passivations.” AIP Advances 12, no. 1 (2022): 015011. https://doi.org/10.1063/5.0075687
54. Nagarajan, V., and R. Chandiramouli. “Delta arsenene nanoribbon as a sensing element towards phenol and benzene vapours–a first-principles insight.” Journal of Materials NanoScience 9, no. 2 (2022): 125-131. https://pubs.thesciencein.org/journal/index.php/jmns/article/view/284
55. Weinbub, Josef, and Robert Kosik. “Computational Perspective on Recent Advances in Quantum Electronics: From Electron Quantum Optics to Nanoelectronic Devices and Systems.” Journal of Physics: Condensed Matter (2022). https://iopscience.iop.org/article/10.1088/1361-648X/ac49c6/meta
56. Jiang, Yue, Yandong Guo, Hongli Zeng, Liyan Lin, and Xiaohong Yan. “Symmetry-dependent electronic structure transition in graphether nanoribbons.” AIP Advances 12, no. 1 (2022): 015118. https://doi.org/10.1063/5.0077309
57. Cui, Xing-Qian, Jia-Jin Li, Qian Liu, Dan Wu, Hai-Qing Xie, Zhi-Qiang Fan, and Zhen-Hua Zhang. “Multifunctional spintronic device based on zigzag SiC nanoribbon heterojunction via edge asymmetric dual-hydrogenation.” Physica E: Low-dimensional Systems and Nanostructures 138 (2022): 115098. https://doi.org/10.1016/j.physe.2021.115098
58. Hemanjaneyulu, Kuruva, Adil Meersha, Jeevesh Kumar, and Mayank Shrivastava. “Unveiling Unintentional Fluorine Doping in TMDs During the Reactive Ion Etching: Root Cause Analysis, Physical Insights, and Solution.” IEEE Transactions on Electron Devices (2022). https://doi.org/10.1109/TED.2022.3152459
59. Ikram, Muhammad, Namra Abid, Ali Haider, Anwar Ul-Hamid, Junaid Haider, Anum Shahzadi, Walid Nabgan, Souraya Goumri-Said, Alvina Rafiq Butt, and Mohammed Binali Kanoun. “Towards efficient dye degradation and bactericidal behavior of Mo-doped La2O3 nanostructures.” Nanoscale Advances (2022). https://doi.org/10.1039/D1NA00802A
60. Nasiri, Samaneh, and Michael Zaiser. “Effects of elasticity and dislocation core structure on the interaction of dislocations with embedded cnts in aluminium: An atomistic simulation study.” Materialia 21 (2022): 101347. https://doi.org/10.1016/j.mtla.2022.101347
61. Ayesh, Ahmad I. “H2S and SO2 adsorption on Cu doped MoSe2: DFT investigation.” Physics Letters A 422 (2022): 127798. https://doi.org/10.1016/j.physleta.2021.127798
62. Thapa, Abinash, P. C. Pradhan, and Bikash Sharma. “Computational Study of the Electrical Properties of LD-LaSrMnO 3 for Usage as Ferromagnetic Layer in MTJ Memory Device.” Advances in Communication, Devices and Networking (2022): 51-60. https://link.springer.com/chapter/10.1007/978-981-16-2911-2_6
63. Hu, Yu, Zhen Meng, Song Wang, Yunfei Zou, Panpan Wang, Ruge Quhe, Yanzhu Hu, and Gang Song. “Chirality enhancement of TDBCs by inorganic perovskite–metal hybridized grating.” Results in Physics 32 (2022): 105007. https://doi.org/10.1016/j.rinp.2021.105007
64. Palepu, Joshna, Aditya Tiwari, Parikshit Sahatiya, Souvik Kundu, and Sayan Kanungo. “Effects of artificial stacking configurations and biaxial strain on the structural, electronic and transport properties of bilayer GaSe-A first principle study.” Materials Science in Semiconductor Processing 137 (2022): 106236. https://doi.org/10.1016/j.mssp.2021.106236
65. Liu, Jingyi. “Tunning the Band Gap of 1T’-WTe2 by Uniaxial Strain.” Journal of Applied Mathematics and Physics 10, no. 3 (2022): 772-778. https://doi.org/10.4236/jamp.2022.103053
66. Agrawal, Sonal, Anurag Srivastava, Gaurav Kaushal, and Ashok Srivastava. “Edge engineered Graphene Nanoribbons as Nanoscale Interconnect: DFT Analysis.” IEEE Transactions on Nanotechnology (2022). https://doi.org/10.1109/TNANO.2021.3140041
67. Li, Hong, Yuhang Liu, Zhonghao Bai, Jie Xiong, Fengbin Liu, Gang Zhou, Tao Qing, Shaohua Zhang, and Jing Lu. “Ohmic contact in graphene and hexagonal III-V monolayer (GaP, GaAs, InP, and InAs) van der Waals heterostructures: Role of electric field.” Physics Letters A (2022): 128029. https://doi.org/10.1016/j.physleta.2022.128029
68. Kim, Hyungsik, Young Duck Kim, Tong Wu, Qingrui Cao, Irving P. Herman, James Hone, Jing Guo, and Kenneth L. Shepard. “Electroluminescence of atoms in a graphene nanogap.” Science Advances 8, no. 3 (2022): eabj1742. https://www.science.org/doi/full/10.1126/sciadv.abj1742
69. Zheng, Kai, Heping Cui, Jiabing Yu, and Xianping Chen. “Indium Selenide/Antimonene Heterostructure for Multifunctional Optoelectronics.” IEEE Transactions on Electron Devices 69, no. 3 (2022): 1155-1161. https://doi.org/10.1109/TED.2022.3140363
70. Zhao, Jianwei, Na Cheng, Feifei Xia, and Yuanyuan He. “The contact properties of bilayer tellurene/borophene van der Waals heterostructures with different Te orientations towards tunneling photodiode applications.” Applied Surface Science 574 (2022): 151637. https://doi.org/10.1016/j.apsusc.2021.151637
71. Malik, Gul Faroz A., Mubashir A. Kharadi, Farooq A. Khanday, Khurshed A. Shah, Sparsh Mittal, Brajesh Kumar Kaushik, and Feroz A. Najar. “Dilute magnetic semiconductor electrode based all semiconductor magnetic tunnel junction for high-temperature applications.” Physica B: Condensed Matter 627 (2022): 413525. https://doi.org/10.1016/j.physb.2021.413525
72. Kumar, Jeevesh, Adil Meersha, Harsha B. Variar, Abhishek Mishra, and Mayank Shrivastava. “Carbon Vacancy Assisted Contact Resistance Engineering in Graphene FETs.” IEEE Transactions on Electron Devices (2022). https://doi.org/10.1109/TED.2022.3151033
73. Wang, Jiannan, Liangjing Ge, Anlin Deng, Hongrong Qiu, Hanze Li, Yunhu Zhu, and Maolin Bo. “Atomic bonding and electrical characteristics of two-dimensional graphene/boron nitride van der Waals heterostructures with manufacturing defects via binding energy and bond-charge model.” Chemical Physics Letters (2022): 139474. https://doi.org/10.1016/j.cplett.2022.139474
74. Aasi, Aref, Roohollah Javahersaz, Sadegh Mehdi Aghaei, and Balaji Panchapakesan. “Novel green phosphorene as a superior gas sensor for dissolved gas analysis in oil transformers: using DFT method.” Molecular Simulation (2022): 1-10. https://doi.org/10.1080/08927022.2022.2030863
75. Dou, Liuming, Zhiqiang Fan, and Peng Xiao. “Suppression of short channel effects in 5.1 nm WTe2 in-plane Schottky barrier field-effect transistors by Mo-doping.” Materials Science in Semiconductor Processing 139 (2022): 106327. https://doi.org/10.1016/j.mssp.2021.106327
76. Raturi, Ashish, Poornima Mittal, and Sudhanshu Choudhary. “Electronic and optical properties of lithium niobate (LiNbO3) under tensile and compressive strain for optoelectronic applications: Insights from DFT-computations.” Materials Science in Semiconductor Processing 144 (2022): 106606. https://doi.org/10.1016/j.mssp.2022.106606
77. Arivazhagan, Aadhityan, J. Meribah Jasmine, Hariharan Rajalakshmi Mohanraj, K. Janani Sivasankar, H. Bijo Joseph, C. Preferencial Kala, and D. John Thiruvadigal. “Spin-dependent electron transport analysis of benzyl alcohol and p-cresol based single molecular junction: a DFT-NEGF approach.” Journal of Materials Science: Materials in Electronics (2022): 1-8. https://link.springer.com/article/10.1007/s10854-021-07468-z
78. Li, Wei, Jinlei Wei, Wen Chen, Sicheng Jing, Jinghua Pan, Baoan Bian, Bin Liao, and Guoliang Wang. “The in-plane graphene and boropheneβ12 contacted sub-10 nm monolayer black phosphorous Schottky barrier field-effect transistors.” Materials Science in Semiconductor Processing 138 (2022): 106279. https://doi.org/10.1016/j.mssp.2021.106279
79. Hou, Wenhui, Shoieb A. Chowdhury, Aditya Dey, Carla Watson, Tara Peña, Ahmad Azizimanesh, Hesam Askari, and Stephen M. Wu. “Nonvolatile Ferroelastic Strain from Flexoelectric Internal Bias Engineering.” Physical Review Applied 17, no. 2 (2022): 024013. https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.17.024013
80. Tangra, Ankush Kumar, Mohammed Benali Kanoun, Souraya Goumri-Said, Ahmed-Ali Kanoun, Kevin Musselman, Jaspinder Kaur, and Gurmeet Singh Lotey. “Low-Cost Inorganic Strontium Ferrite a Novel Hole Transporting Material for Efficient Perovskite Solar Cells.” Nanomaterials 12, no. 5 (2022): 826. https://doi.org/10.3390/nano12050826
81. 【亮点文章】Dong, Jiwei, Bei Zhang, Shidong Zhang, Yaoxing Sun, and Mengqiu Long. “Effects of interface charge-transfer doping on thermoelectric transport properties of black phosphorene-F4TCNQ nanoscale devices.” Applied Surface Science 579 (2022): 152155. https://doi.org/10.1016/j.apsusc.2021.152155
82. 【亮点文章】Katta, Sai Shirov, Shailendra Yadav, Abhay Pratap Singh, Boddepalli SanthiBhushan, and Anurag Srivastava. “Investigation of Pristine and B/N/Pt/Au/Pd Doped Single-Walled Carbon Nanotube as Phosgene Gas Sensor: A First-Principles Analysis.” Applied Surface Science (2022): 152989. https://doi.org/10.1016/j.apsusc.2022.152989
83. Pandey, Nivedita, and Subhananda Chakrabarti. “Ab Initio Computational Details With Facile High-Temperature Synthesis of Pure and Alloyed CsPbI 3 With Inherent Stability Analysis for Optoelectronic Applications.” IEEE Journal of Photovoltaics 12, no. 2 (2022): 625-633. https://doi.org/10.1109/JPHOTOV.2022.3144098
84. Zhao, Jing-Fen, Hui Wang, Zai-Fa Yang, Hui Gao, Hong-Xia Bu, and Xiao-Juan Yuan. “Spin transport properties for B-doped zigzag silicene nanoribbons with different edge hydrogenations.” Chinese Physics B 31, no. 1 (2022): 017302. https://iopscience.iop.org/article/10.1088/1674-1056/ac0795/meta
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119. Shen, Yuting, Hailin Yu, Tao Xu, Qiubo Zhang, Kuibo Yin, Shan Cong, Yushen Liu, and Litao Sun. “Tailoring Bi2Te3 edge with semiconductor and metal properties under electron beam irradiation.” Nano Research (2022): 1-7. https://link.springer.com/article/10.1007/s12274-021-4053-0
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