Ti和Al共掺杂ZnS的电子结构和光学性质  

Electronic structure and optical properties of ZnS doped with Ti and Al

作　　者：陈长鹏[1] 谢建雄[1] 陈水波[1] 

机构地区：[1]武汉理工大学理学院,武汉430070

出　　处：《原子与分子物理学报》2013年第1期149-154,共6页Journal of Atomic and Molecular Physics

基　　金：中央高校基本科研业务费专项资金(2012-1a-051)

摘　　要：基于密度泛函理论的第一性原理研究Ti和Al单掺杂和(Ti,Al)共掺杂ZnS的能带结构、电子态密度分布、介电函数、光学吸收系数,分析了掺杂后电子结构与光学性质的变化.计算结果表明:掺杂后禁带中引入了新的杂质能级,费米能级进入导带.掺杂改变了ZnS晶体的导电特性,使它表现出金属特性,导电性能增强;与纯净ZnS相比,Ti单掺杂和(Ti,Al)共掺杂ZnS的吸收边均出现明显的红移,且在1.79eV左右出现了一个新峰;而Al单掺杂ZnS的吸收边则发生明显的蓝移,且不产生新的吸收峰.The band structures, densities of states, optical absorption properties and dielectric functions of ZnS doped with Ti or A1 and codoped with Ti and A1 have been investigated by using density function- al theory. The calculated results indicate that impurity energy levels are induced in the forbidden band and Fermi level shifts upward into the conduction band, which makes the system show metallicity and enhance the electrical conductivity. Compared with that of pure ZnS, the optical absorption edges of Ti doped ZnS and Ti, A1 codoped make red shifts. Moreover, an additional new peak appears at the 1.79 eV. However, the optical absorption edge of A1 doped ZnS makes blue shifts and no new peak appears in the absorption spectrum.

关 键 词：硫化锌 掺杂 第一性原理 电子结构 光学性质 

分 类 号：O469[理学—凝聚态物理]