1. Shear deformation modulates the electronic and optical properties of Al-doped arsenene.
- Author
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Qian, Shaoran, Liu, GuiLi, Gao, Xuewen, Chen, Yuling, and Zhang, Guoying
- Subjects
SHEAR (Mechanics) ,OPTICAL properties ,BAND gaps ,STRUCTURAL stability ,DOPING agents (Chemistry) - Abstract
The influence of shear deformation on the electronic and optical properties of the Al-doped arsenene has been investigated using the first-nature principle based on density general function theory. Within this study, the 5.882% doping concentration in the Al-doped arsenene makes it reasonably stable and the doping of Al atoms causes the arsenene to exhibit quasi-metallic properties. The combined energy calculations show that the structural stability of the Al-doped arsenene is not significantly affected by shear deformation. With increased shear deformation, the band gap of intrinsic arsenene reduces, and the band gap of the Al-doped arsenene similarly does. Optical properties analysis indicates that shear deformation redshifts both the absorption and reflection peaks of the doped system. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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