Ca掺杂纤锌矿ZnO电子结构和光学性质的第一性原理研究  

First-principles study on electronic structure and optical properties of wurtzite ZnO doped with Ca

作　　者：林琳[1] 赵春旺[1] 迎春[1] 

机构地区：[1]内蒙古工业大学理学院,内蒙古呼和浩特010051

出　　处：《功能材料》2013年第4期480-482,共3页Journal of Functional Materials

基　　金：国家自然科学基金资助项目(11062008);内蒙古工业大学科学研究资助项目(X201221)

摘　　要：采用第一性原理的超软赝势方法,对ZnO、Ca掺杂ZnO的电子结构和光学性质进行了研究。结果表明,能隙宽度随掺杂浓度的增大而增大;掺杂后ZnO的光学性质发生了一些变化,静态介电常数总趋势随着掺杂浓度的增大而减小;与纯ZnO吸收谱相比,Ca掺杂后出现了新吸收峰,吸收边发生蓝移,介电函数虚部也出现了新波峰。Electronic structures and optical properties of pure and Ca-doped wurtzite ZnO have been investigated by first-principles study.Our results show that the band gap of Ca-doped ZnO becomes wider as a function of Ca doping concentration.As a result,the optical properties of Ca-doped ZnO have been changed correspondingly.The statics dielectric function becomes smaller as the increasing of Ca doping concentration.Furthermore,new absorption peaks appear in the absorption spectrum and the imaginary part of dielectric function of the Ca-doped ZnO,respectively,and blue shift occurs to the absorption edge,as compared with the pure ZnO.

关 键 词：Ca掺杂ZnO 电子结构 光学性质 

分 类 号：O469[理学—凝聚态物理] O471[理学—电子物理学]