Abstract： The lattice parameters， band structure， density of states and absorption spectra of pure GaSb， In doped， As doped and In-As co-doped GaSb were calculated using the plane wave ultrasoft pseudopotential method based on the density functional theory. The results show that the lattices of doped GaSb are distorted . For the As doped GaSb， the lattice constant decreases and the band gap becomes wider， which lead to the blue shift of the absorption band edge. Whereas for the In doped and In-As co-doped GaSb， the lattice constants are enlarged and their fobidden band widths become narrower， which result in the red shift of the absorption band edge. This is also the reason for expanding the absorption spectra of doped GaSb thermophotovoltaic cells in the experiment.

Keywords: first-principles; doping; electronic structure

中图分类号：TG 146.2⁺3        文献标志码：A

文章编号：1008-5548（2014）05-0037-05

DOI:10.13732/j.issn.1008-5548.2014.05.009

收稿日期：2014-05-04， 修回日期：2014-05-23，在线出版时间：2014-10-11。

基金项目：国家自然科学基金项目，编号:61306098；河北省高等学校技术研究项目，编号：2011237。

第一作者简介：刘宝元（1987—），男，硕士研究生，主要从事热光伏及第一性原理计算方面的研究。 E-mail：m15131253587@163.com。

通信作者简介：马蕾（1979—），男，博士，副教授，研究方向为第一性原理计算。 E-mail：86472517@qq.com。