An ab initio study of the "direct-indirect band gap" transition in AlxIn1-xP alloys

作者：Ma, C. -G.; Krasnenko, V.; Brik, M. G.^*

来源：Solid State Communications, 2015, 205: 55-60.

DOI：10.1016/j.ssc.2015.01.006

• ELECTRONIC-STRUCTURE
• 1ST-PRINCIPLES
• SEMICONDUCTORS
• APPROXIMATION
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The composition-induced "direct-indirect" band gap transition in the AlxIn1-xP alloys was studied theoretically. Two different approaches - virtual crystal approximation and supercell-based calculations, both in the general gradient and local density approximations - were used to model the influence of the chemical composition on the structural and electronic properties of the AlxIn1-xP system in the whole range of Al concentration x from 0 to 1. The band gap crossover from the direct to indirect band gap was shown to take place at x=0.406, in excellent agreement with the experimental result x=0.408 of Beaton et al. It was also demonstrated that the supercell-based calculations are better suited to describe variation of the composition-driven structural properties, whereas the virtual crystal approximation is better to be employed for the analysis of the electronic properties of the title system.

• 出版日期2015-3
• 单位重庆邮电大学