Mg/Cd共掺杂ZnO电子结构与光学性质的第一性原理研究

First-principles Study on the Electronic Structure and Optical Properties of ZnO Co-doped with Mg/Cd

采用基于密度泛函理论的第一性原理平面波超软赝势法,研究了Mg/Cd(不同的Cd浓度)共掺杂ZnO的电子结构和光学性质。研究表明:Mg/Cd共掺杂ZnO,体系的晶胞尺寸变大,但结构稳定。当Mg/Cd为1:1时,吸收边略微发生蓝移。随Cd的掺杂浓度增加,导带部分逐渐下移,禁带宽度变窄,出现红移现象。除此之外体系的吸收率和反射率也减小。说明Mg/Cd共掺杂ZnO,不仅使得体系光学谱丰富,而且透射性增强。这对实验中制备出高透射率的材料具有一定的指导意义。

The study on the electronic structure and optical properties of pure ZnO,Mg/Cd(different Cd concentration)co-doped ZnO was investigated by using the first principle plane wave pseudo-potential method on the basis of density functional theory.The calculations indicate that Mg/Cd co-doping ZnO,the size of crystal increase but the structure is stable.When the Mg/Cd is 1∶1,the absorption edge blue shifted slightly.With the increase of Cd doping concentration,the conduction band part decrease gradually,the band gap narrow,the absorption edge red shift.In addition,the absorptivity and reflectivity of system also decreases.This show that Mg/Cd co-doped ZnO,not only makes optical spectrum of the system rich,but also transmission enhancement.which has a certain guiding significance for preparing high transmittance in the laboratory.