摘要：利用基于密度泛函理论的第一性原理,研究本征ZnO、In和Ga分别单掺杂及In-Ga共掺杂ZnO的电子结构和光学性质。结果表明:In掺杂的ZnO晶胞体积减小,Ga掺杂的ZnO晶胞体积增大,In-Ga共掺杂的ZnO晶胞体积增大是由掺入的Ga决定的;在ZnO禁带中引入杂质能级,禁带宽度变小,导电能力提高;In-Ga共掺杂后,ZnO吸收带边红移,在波长为302.3~766.8 nm的可见光范围内吸收减弱。

关键词：In-Ga共掺杂；电子结构；光学性质；第一性原理

Abstract： By the first-principles based on the theory of density function, the electronic structures and optical properties of pure, In doped, Ga doped and In-Ga co-doped pure ZnO were calculated. The results indicate that the unit cell volume of In-doped ZnO decreases and the unit cell volume of Ga-doped ZnO increases. The unit cell volume expansion of In-Ga co-doped ZnO is decided by Ga. The width of forbidden band decreases and the conductive ability is enhanced after introducing the impurity energy level into the forbidden band of ZnO. The absorption ability of In-Ga co-doped ZnO absorption band edge red-shift decreases with the wave length of visible light ranges from 302.3 to 766.8 nm. 

Keywords: In-Ga co-doped； electronic structure； optical property； first-principles