Band Alignment for Ambipolar-Doping of SnxZn1-x Te Alloys

Using the first-principles band-structure method and a special quasirandom structure（SQS） approach,we have systematically calculated the alloy bowing coefficients and the nature band offsets of SnxZn1-x Te alloys.We show that the bowing coefficients and band gaps of these alloys are sensitively comp...

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Published in:理论物理通讯：英文版 2012, Vol.57 (4), p.723-726
Main Author: 袁小娟 刘建哲 宁锋 张勇 唐黎明
Format: Article
Language:English
Subjects:
兴奋剂
双极
合金
对准
碲
第一原理
能带结构
随机结构
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description Using the first-principles band-structure method and a special quasirandom structure（SQS） approach,we have systematically calculated the alloy bowing coefficients and the nature band offsets of SnxZn1-x Te alloys.We show that the bowing coefficients and band gaps of these alloys are sensitively composition dependent.Due to wave functions full overlapping and delocalization of the Sn outermost p orbits and Zn s orbits,the coupling between these states is very strong,resulting in a significant downshift of conduction band edge with the increase of the Sn concentration x,While the valence band edge keeps almost unchanged compared with that of the binary ZnTe,thus improving the possibility for ambipolar-doping.
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subjects 兴奋剂
双极
合金
对准
碲
第一原理
能带结构
随机结构
title Band Alignment for Ambipolar-Doping of SnxZn1-x Te Alloys
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