摘要：采用基于密度泛函理论的第一性原理平面波超软赝势法,计算未掺杂,In、As单掺及In-As共掺GaSb的晶格参数、能带结构、态密度和吸收光谱。结果表明:掺杂后GaSb晶格发生畸变,As单掺GaSb的晶格常数增大,带隙减小,导致吸收光谱蓝移;而In单掺和In-As共掺GaSb晶格常数变大,且禁带宽度均减小,致使吸收光谱红移,这也是实验上造成掺杂GaSb热光伏电池吸收光谱扩展的原因。

关键词：第一性原理；掺杂；电子结构

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