采用第一性原理的平面波赝势方法和广义梯度近似,研究了不同浓度Cl掺杂ZnS的电子结构和光学性质.结果表明,掺杂后带隙随杂质浓度的增大而减小,价带变窄,杂质能级展宽;Cl浓度的增大使ZnS:Cl在可见光区的吸收范围增大,吸收增强,光学吸收边出现红移,且在蓝光区形成一个新的吸收峰,与实验结果吻合,新吸收峰随着掺杂浓度的增大出现红移.
By a first-principles plane-wave pseudopotential method with generalized gradient approximation, the influences of Cl concentration on the electronic structure and optical properties of ZnS : Cl are studied. The results show that the band gaps decrease, the valence band becomes narrow, and the doped impurity energy level widens as the C1 doping concentration increases. The absorption intensity of ZnS C1 in the visible range increases, and the optical absorption edge undergoes a significant red shift, as the Cl doping concentration increases. A new absorption peak is formed in the blue region when Cl is doped into ZnS, which agrees with the experiments. The new absorption peak appears as a red-shifted peak with the increase of Cl doping concentration.