N、Hf单掺和共掺ZnO电子结构的第一性原理计算  

First-principle Calculation of Electronic Structure of N, Hf Sigle-doped and Co-doped ZnO

作　　者：张文蕾[1] 马梅[1] 张航[1] 彭彩云[1] 容婧婧 张晋鲁[1,2] 张丽丽[1,3] 

机构地区：[1]伊犁师范学院物理科学与技术学院新疆凝聚态相变与微结构实验室,新疆伊宁835000 [2]新疆教育学院科研处,新疆乌鲁木齐830043 [3]南京大学物理学院国家固体微结构重点实验室,江苏南京210093

出　　处：《伊犁师范学院学报（自然科学版）》2015年第4期23-27,共5页Journal of Yili Normal University：Natural Science Edition

基　　金：伊犁师范学院2015年度研究生科研创新项目(2015YSY024)

摘　　要：基于第一性原理密度泛函理论,计算分析了纯ZnO,N、Hf单掺和共掺后ZnO体系的晶格常数、能带结构和态密度.计算结果表明:单掺时较纯ZnO体系的体积呈增大趋势,共掺时比N单掺略大;带隙宽度也呈现类似变化.此4种体系相比,N、Hf共掺的ZnO具有相对稳定的结构,相对较窄的带隙,与Hf单掺相比较弱的n型体系.In this paper, we calculated and analyzed the lattice constant, electronic band structure and density of state of pure ZnO, N-doped, Hf-doped and N-Hf co-doped ZnO by first-principles based upon the density func- tion theory （DFT）. The calculation results show that, compared with pure ZnO, the volume of single doped showed a trend of increase, while in co-doped only slightly larger than N, and so did the Band gap width. Compared with the four types of system, the phase of N-Hf co-doped ZnO has a relatively stable structure, relatively narrow band gap, and present a weak n type system when Compared with Hf-doped.

关 键 词：第一性原理 ZnO 晶格常数 能带结构 能态密度 

分 类 号：O483[理学—固体物理]