| METALS AND METAL MATRIX COMPOSITES |
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| 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,*
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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 |
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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.
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Published: 25 June 2025
Online: 2025-06-19
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| Cite this article: |
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BAI Xue,WEN Dulin,WANG Yunjie, et al. 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)[J]. Materials Reports,
2025, 39(12): 23080043-5.
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| URL: |
| https://www.mater-rep.com/EN/10.11896/cldb.23080043 OR https://www.mater-rep.com/EN/Y2025/V39/I12/23080043 |
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