Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors

被引：192

作者：

Li, Yong-Hua ^{[1
]}

Walsh, Aron ^{[2
]}

Chen, Shiyou ^{[1
]}

Yin, Wan-Jian ^{[1
]}

Yang, Ji-Hui ^{[1
]}

Li, Jingbo ^{[3
]}

Da Silva, Juarez L. F. ^{[2
]}

Gong, X. G. ^{[1
]}

Wei, Su-Huai ^{[2
]}

机构：

[1] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

[2] Natl Renewable Energy Lab, Golden, CO 80401 USA

[3] Chinese Acad Sci, Inst Semicond, Beijing 100083, Peoples R China

来源：

APPLIED PHYSICS LETTERS | 2009年 / 94卷 / 21期

基金：

美国国家科学基金会;

关键词：

ab initio calculations; band structure; cadmium compounds; III-V semiconductors; II-VI semiconductors; IV-VI semiconductors; zinc compounds; D-ORBITALS; CONDUCTION; ENERGY; RULE;

D O I：

10.1063/1.3143626

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Using an all-electron band structure approach, we have systematically calculated the natural band offsets between all group IV, III-V, and II-VI semiconductor compounds, taking into account the deformation potential of the core states. This revised approach removes assumptions regarding the reference level volume deformation and offers a more reliable prediction of the "natural" unstrained offsets. Comparison is made to experimental work, where a noticeable improvement is found compared to previous methodologies.

引用

页数：3