C与Zn共掺杂InI电子结构与光学性质的第一性原理研究

First Principles Study on Electronic Structure and Optical Properties of C and Zn Doped InI

基于密度泛函理论的第一性原理,对C、Zn单掺及共掺InI体系的电子结构与光学性质进行研究。结果表明:掺杂后体系发生了晶格畸变,但并未改变体系的稳定性;相较于本征InI体系,C-InI体系与C-Zn-InI体系的禁带宽度减小,元素掺杂使费米能级附近出现杂质能级,增加了原子轨道对费米能级附近的贡献,并产生了带尾效应,使得掺杂后各体系均发生了红移现象;其中,C-InI体系的禁带宽度最小;C-InI体系在可见光区域的吸收系数最大,且体系的静介电常数也最大;由此可以推测出C-InI体系的光催化性能最好,这为降解污染物提供了一种选择。

The electronic structure and optical properties of C and Zn single-doped and co-doped InI systems were studied based on the first principles of density functional theory. The results show that the lattice parameter of the doped systems is distorted but stability has not changed. Compared with the intrinsic InI,the band gap between the C single-doped InI system and the C-Zn co-doped InI system is reduced. And the element doping enhances the contribution of the atomic orbital to the Fermi level and produces the band tail effect, the doped systems all have redshift. One of them, is the minimum bandwidth of the C single-doped InI system, meaning the minimum energy required for an electronic transition. The absorption coefficient of the C single doped InI system is the largest in the visible light range and the static dielectric constant of this system is the largest. It can be inferred that the photocatalytic performance of the C-InI system is the best, which can provide a choice for the degradation of pollutants.