First Principles Study on the Electronic Structure and Mechanical Properties of Ternary Mixed Crystal AlP1-xAsx (x=0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, 1)
BAI Xue1,2, WEN Dulin1,2, WANG Yunjie1,2, GOU Jie1,2, SU Xin1,2,*
1 College of Physical Science and Technology, Yili Normal University, Yining 835000, Xinjiang, China 2 Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics, College of Physical Science and Technology, Yili Normal University, Yining 835000, Xinjiang, China
Abstract: To go deeply into the electronic structure and mechanical properties of As replaces P in AlP crystals, the electronic structure and mechanical properties of semiconductor material AlP1-xAsx(x=0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, 1) at different doping concentrations have been systematically compared based on the first principle of density functional. The analysis of the data reveals that the electronic structure as well as the mechanical properties can be optimized by adjusting the atomic concentration of As. This facilitates the development of new semiconductor materials. This facilitates the development of new semiconductor materials, and the strong covalent nature of the bonds within the compounds, irrespective of the concentration of AlP1-xAsx(x=0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, 1) crystals, contributes significantly to the stability of the structures. It is of great significance for the theoretical guidance of the synthesis of experimental compounds.
1 Xue F S. Research & Progress of Solid State Electronics, 1987, 8(1), 9 (in Chinese). 薛舫时. 固体电子学研究与进展, 1987, 8(1), 9. 2 Zhou Q, Deng Q M. Journal of Chongqing University of Arts and Sciences, 2007, 26(6), 51 (in Chinese). 周清, 邓清梅. 重庆文理学院学报(自然科学版), 2007, 26(6), 51. 3 Liu G C, Lu Z W, Klein B M. Physical Review B-Condensed Matter and Materials Physics, 1995, 51(9), 5678. 4 Vurgaftman I, Meyer J R, Ram-Mohan L R. Journal of Applied Physics, 2001, 89(11), 5815. 5 Ketterson A A, Masselink W T, Gedymin J S, et al. Ieee Transactions on Electron Devices, 1986, 33(5), 564. 6 Zhou Q Journal of Southwest University (Natural Science Edition), 2009, 31(1), 27 (in Chinese). 周清. 西南大学学报(自然科学版), 2009, 31(1), 27. 7 Kulagin N E, Popkov A F, Zvezdin A K. Physics of the Solid State, 2011, 53(5), 970. 8 Shchepetilnikov A V, Frolov D D, Nefyodov Y A, et al. Journal of Experimental and Theoretical Physics Letters, 2018, 108(7), 481. 9 Germanis P, Atkinson S, Hostein R, et al. Physical Review Letters, 2020, 102(3), 035406. 10 Hirota K, Milster T D, Shimura K, et al. Japanese Journal of Applied Physics Part 1-Regular Papers Short Notes & Review Papers, 2000, 39(2B), 968. 11 Liu C, Hu M, Luo K, et al. Computational Materials Science, 2016, 117, 496. 12 Huang L, Liu W L, Deng C S. Acta Physica Sinica, 2018, 67 (13), 136101 (in Chinese). 黄蕾, 刘文亮, 邓超生. 物理学报, 2018, 67(13), 136101. 13 Jivani A R, Trivedi H J, Gajjar P N, et al. Pramana-Journal of Physics, 2005, 64(1), 153. 14 Arbouche O, Belgoumène B, Soudini B, et al. Computational Materials Science, 2010, 47(3), 685. 15 Yang R, Zhu C, Wei Q, et al. Solid State Communications, 2017, 267, 23. 16 Soltani A, Taghartapeh R M, Mighani H, et al. Applied Surface Science, 2012, 259, 637. 17 Annane F, Meradji H, Ghemid S, et al. Computational Materials Science, 2010, 50(2), 274. 18 Teles L K, Furthmüller, J. Scolfaro L M R, et al. Physical Review B, 2000, 62(4), 2475. 19 Kaur K, Sharma S. Solid State Communications, 2020, 325(24), 114172. 20 Nagano M, Oishi Y, Ohnuma T. Japanese Journal of Applied Physics Part 2-Letters, 1999, 38(11A), L1272. 21 Leszczynski M, Micovic M, Mendonca C A C, et al. Crystal Research and Technology, 1992, 27(1), 97. 22 Perdew J P, Burke K, Ernzerhof M. Physical Review Letters, 1997, 78(7), 1396. 23 Benkraouda M, Amrane N. Journal of Alloys and Compounds, 2013, 546, 151. 24 Bobrov V B, Trigger S A. Technical Physics, 2018, 63(8), 1092. 25 Guo Y L, Jiao Z Y, Ma S H, et al. Journal of Atomic and Molecular Physics, 2013, 30(4), 670 (in Chinese). 郭永亮, 焦照勇, 马淑红, 等. 原子与分子物理学报, 2013, 30(4), 670. 26 Gou J, Xiong M Y, Zhang Z Y, et al. Journal of Atomic and Molecular Physics, 2024, 41(3), 188 (in Chinese). 苟杰, 熊明姚, 张志远, 等. 原子与分子物理学报, 2024, 41(3), 188. 28 Bechstedt F, Belabbes A. Journal of Physics-Condensed Matter, 2013, 25(27), 273201. 29 Yu S M, Wang J Q, Chen L, et al. Rare Metals, 2020, 44(11), 1177 (in Chinese). 于双淼, 王景芹, 陈令, 等. 稀有金属, 2020, 44(11), 1177. 30 Konstantinos K, Andreas J L. Journal of Physics-Condensed Matter, 2020, 32(31), 315502. 31 Becke A D, Edgecombe K E. Journal of Chemical Physics, 1990, 92(9), 5397. 32 Wang E G, Wang D S. Journal of Semiconductors, 1991, 12(3), 129(in Chinese). 王恩哥, 王鼎盛. 半导体学报, 1991, 12(3), 129. 33 Jiang J W, Park H S. Nature Communications, 2014, 5, 4727. 34 Wei Q, Peng X H. Applied Physics Letters, 2014, 104(25), 251915. 35 Wang L Q, Kutana A, Zou X L, et al. Nanoscale, 2015, 7(21), 9746. 36 Kou L Z, Chen C F, Smith S C. Journal of Physical Chemistry Letters, 2015, 6(14), 2794. 37 Hao F, Chen X. Journal of Applied Physics, 2015, 118(23), 234304. 38 Mott P H, Roland C M. Physical Review B, 2009, 80(13), 132104. 39 Rouxel T. Journal of the American Ceramic Society, 2007, 90(10), 3019. 40 W. F.H., Briden P W. American Mineralogist, 1929, 14 (10), 385. 41 Reuss A. ZAMM Zeitschrift für Angewandte Mathematik und Mechanik, 1929, 9(1), 49. 42 Pugh S F. Philosophical Magazine, 1954, 45(367), 823.
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2025, Vol. 39 
