物理学报2012，Vol.61Issue(16)：391-396,6.
Al高掺杂浓度对ZnO禁带和吸收光谱影响的第一性原理研究
First-principles study on the effects of high Al doped on the band gap and absorption spectrum of ZnO
摘要
Abstract
According to the density functional theory, using first-principles plane-wave ultrasoft pseudopotential method, we set two different kinds of Zn1-xAlxO supercell models of substituting Zn atom with Al atom and optimige the geomertries for the two models. The total density of states and the band structures are also calculated. The results show that in a range of high doping concentration, when the doping concentration of Al atoms increases, the band gap will be decrease, blue shift will decrease, which accords with the experimental results.关键词
Al高掺杂ZnO/电子结构/吸收光谱/第一性原理Key words
Al high doped ZnO/electronic structure/absorption spectrum/first-principles分类
数理科学引用本文复制引用
侯清玉,董红英,迎春,马文..Al高掺杂浓度对ZnO禁带和吸收光谱影响的第一性原理研究[J].物理学报,2012,61(16):391-396,6.基金项目
国家自然科学基金（批准号：51062012）、内蒙古自治区自然科学基金（批准号：2010MS0801,2010BS0604）和教育部“春晖计划”资助的课题. （）
