原子与分子物理学报2022，Vol.39Issue(4)：130-136,7.DOI:10.19855/j.1000-0364.2022.046004
Cu-X(X=B,Al,Ga,In)共掺杂对ZnS可见光吸收的影响
Effects of Cu-X ( X=B, Al, Ga, In) co-dopings on visible light absorption of ZnS
摘要
Abstract
ZnS has been used for splitting water to produce hydrogen, however, the reaction cannot be driven by the visible light because of its wide energy band gap. In order to reduce the band gap of zinc blende ZnS and in-crease the absorption of visible light, the effects of Cu-X ( X=B, Al, Ga, In) co-dopings on the electronic structure and visible light absorption of ZnS were studied by density functional theory ( DFT). Calculation results reveal that the binding energies of Cu-X ( X=B, Al, Ga, In) co-doped ZnS are negative, therefore, these systems are stable. Cu-X ( X=B, Al, Ga, In) co-dopings reduce the band gaps of zinc blende ZnS from 2. 9 eV to 2. 68 eV, 2. 41 eV, 2. 18 eV, and 1. 82 eV, respectively, resulting in red shift of absorption spectrum and light guide, which are beneficial for visible light absorption. Co-dopings shift the bottom of the conduction band toward the lower energy level, and introduce a p-d hybridization level in the forbidden band, resulting in the band gap width decreasing, which are beneficial for the absorption of visible light and the prevention of photo-generated carrier recombination. Moreover, band edge positions of co-doped ZnS are suitable for water split-ting to generate hydrogen, and this implies that Cu-X ( X=B, Al, Ga, In) co-doped ZnS will be candidate materials for water splitting driven by visible light. In general, Cu-X ( X=B, Al, Ga, In) co-doped ZnS are beneficial for the absorption of visible light.关键词
硫化锌/密度泛函理论/电子结构/光学性质/受主能级Key words
ZnS/Density functional theory ( DFT)/Electronic structures/Optical properties/Acceptor level分类
化学化工引用本文复制引用
薛丽丽,王卓群,王伟,田列远,王强..Cu-X(X=B,Al,Ga,In)共掺杂对ZnS可见光吸收的影响[J].原子与分子物理学报,2022,39(4):130-136,7.基金项目
2019院资助电器所标准化项目(2019ZJKY028) （2019ZJKY028）
山东省自然科学基金(51903205,41855374) （51903205,41855374）
