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| 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 | |
| 引用本文： | 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): 167102-167102 |
| 作者姓名： | 侯清玉 董红英 迎春 马文 |
| 作者单位： | 1. 内蒙古工业大学理学院,呼和浩特,010051 2. 内蒙古工业大学化工学院,呼和浩特,010051 3. 内蒙古工业大学材料学院,呼和浩特,010051 |
| 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． |
| 摘 要： | 采用密度泛函理论框架下的第一性原理平面波超软赝势方法, 建立了未掺杂与不同浓度的Al原子取代Zn原子的两种Zn1-xAlxO超胞模型,分别对模型进行了几何结构优化、态密度分布和能带分布的计算. 结果表明: ZnO高掺杂Al的条件下, 掺杂的Al原子浓度越大,间隙带越窄, 蓝移越弱. 计算结果和实验结果相一致. |
| 关 键 词： | Al高掺杂ZnO 电子结构 吸收光谱 第一性原理 |
| 收稿时间： | 2012-01-04 |
First-principles study on the effects of high Al doped on the band gap and absorption spectrum of ZnO |
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| Hou Qing-Yu,Dong Hong-Ying,Ying Chun,Ma Wen. First-principles study on the effects of high Al doped on the band gap and absorption spectrum of ZnO[J]. Acta Physica Sinica, 2012, 61(16): 167102-167102 | |
| Authors: | Hou Qing-Yu Dong Hong-Ying Ying Chun Ma Wen |
| Affiliation: | 1. College of Sciences, Inner Mongolia University of Technology, Hohhot 010051, China;2. School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051, China;3. Material Science, Inner Mongolia University of Technology, Hohhot 010051, China |
| 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. |
| Keywords: | Al high doped ZnO electronic structure absorption spectrum first-principles |
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