Cl浓度对ZnS∶Cl电子结构和光学性质的影响  

The Influences of Cl Doping Concentration on the Electronic Structure and Optical Properties of ZnS:Cl

作　　者：郭艳蕊[1] 宋庆功[1] 李玉琦[2] 严慧羽[1] 刘冶[1] 

机构地区：[1]中国民航大学理学院,天津300300 [2]河南科技学院机电学院,新乡453003

出　　处：《材料导报》2010年第12期13-16,共4页Materials Reports

基　　金：中国民航大学理学基金(07QD07X);国家自然科学基金(60979008)

摘　　要：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.

关 键 词：第一性原理 ZNS 光学性质 

分 类 号：O484.41[理学—固体物理]