Y掺杂引起CdS红外吸收加强的第一性原理研究  

First Principles Study on the Absorption Enforcement of Y Doped CdS in Ultrared Range

作　　者：蒋先云 杨传路[1] 王美山[1] 马晓光[1] 

机构地区：[1]鲁东大学物理与光电工程学院,山东烟台264039

出　　处：《鲁东大学学报（自然科学版）》2016年第2期139-142,F0003,共5页Journal of Ludong University:Natural Science Edition

基　　金：国家自然科学基金(NSFC-11574125;NSFC-11374132)

摘　　要：基于第一性原理密度泛函方法,对不同浓度的Y掺杂Cd S进行了结构优化,并计算了能量带隙、光学性质.结果显示随着掺杂浓度增大,价带下降,费米能级进入导带,材料变为N型半导体.光学吸收系数随着浓度的增加出现向低能区移动.掺杂达到24.57%时,Y@Cd S红外部分出现明显的吸收,同时出现光电导,可作为红外示踪材料或光控开关材料.通过态密度分析了光电性质变化机理.Based on the density functional method, we optimize the structure of the CdS doped with different number of Y atoms. We calculate and analyze the band structure, optical properties and photoconductive of the doped materials. The results show that the material become n-type semiconductor with the increase of the doping concentration. The peaks of the optical absorption coefficient move forward to the low energy region with the increase of concentration. When the doping ratio reaches 24.57% , the obvious absorption and photocon- ductivity are observed in the infrared range. It implies that the CdS doped Y can be used as infrared tracer material or light-operated switch. The mechanism of the novel properties is analyzed with the density of state.

关 键 词：光学性质 红外 掺杂 第一性原理 

分 类 号：O474[理学—半导体物理]