Be掺杂浓度对ZnO带隙和吸收光谱的影响  

First-Principle Study on the Band Gap and Optical Absorption Spectra of Be Doping ZnO

作　　者：姬延明 赵凤岐[1] 李志强[1] 白金花[1] 月英[1] 

机构地区：[1]内蒙古师范大学物理与电子信息学院,内蒙古呼和浩特010022

出　　处：《内蒙古师范大学学报（自然科学汉文版）》2015年第3期359-363,共5页Journal of Inner Mongolia Normal University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(10964007;11264027);内蒙古师范大学"十百千"人才培养基金项目(RCPY-2-2012-K-039)

摘　　要：采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,建立了纯净的和4种不同浓度Be掺杂下的ZnO超晶胞模型,分别对模型的能带结构分布、态密度分布和吸收光谱进行了计算.结果表明:随着Be原子浓度的增加,掺杂体系BexZn1-xO的形成能下降,体系的稳定性增强,同时掺杂体系的带隙变宽,使吸收光谱发生蓝移;计算结果与文献中的实验结果相符.In this paper,using the first-principles plane-wave ultrasoft pseudopotential method which was based on the density functional（DFT）,we set up models of Be-doped ZnO which were doped with pure and four different concentration of Be,then calculate the models of geomertry optimization,band structures（BS）,total density of states（TDOS）and absorption spectrum respectively.Results showed that with increasing of Be atomic concentration and decreasing of formation energy,informed that stability of doped system was enhanced.At the same time,with doping of different Be atomic concentration,calculations indicate that the band gap is broadened,which equal to experimental results.because of different doped and broadened band gap,the absorption spectral occur blue-shift.By calculation and analysis of spectra,found that this conclusion was consistent with calculation result.

关 键 词：带隙 形成能 态密度 吸收光谱 

分 类 号：O471.3[理学—半导体物理]