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过渡金属与氮共掺杂ZnO电子结构和光学性质的第一性原理研究

First-principles study on the electronic structure and optical properties of ZnO doped with transition metal and N

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【Author】 Duan Man-Yi 1) Xu Ming 1)2) Zhou Hai-Ping 1) Shen Yi-Bin 1) Chen Qing-Yun 1) Ding Ying-Chun 1) Zhu Wen-Jun 1)3) 1)(Institute of Solid State Physics & School of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610068, China)2)(College of Electronic Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065,China)3)(Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China)

【机构】四川师范大学物理与电子工程学院与固体物理研究所；重庆邮电学院光电工程学院重庆400065；中国工程物理研究院流体物理研究所冲击波物理与爆轰物理重点实验室；绵阳621900；成都610068；

【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,结合广义梯度近似(GGA)研究了过渡族金属(Mn,Fe,Co,Cu)与N共掺杂ZnO的能带结构、电子态密度分布、差分电荷密度和光学性质.计算表明Mn,Fe,Co与N共掺ZnO的光学性质与Mn,Fe,Co单掺杂相近,但是过渡族金属与N共掺杂有利于获得p型ZnO.更多还原

【Abstract】 The band structure, density of states, electron density difference and optical properties of ZnO co-doped with transition metal (Mn, Fe, Co, or Cu) and N have been investigated by using density functional theory based on first-principles ultrasoft pseudopotential method. The optical properties of co-doped ZnO are similar to those of ZnO doped only with transition metal (Mn, Fe, Co and Cu), but rather different from those of pure ZnO. Moreover, our calculation indicates that co-doping of transition metal (Mn, Fe, Co, and Cu) and N is in more favor of the formation of p-type ZnO.更多还原

【关键词】 ZnO；第一性原理；电子结构；光学性质；
【Key words】 ZnO； first principles； electronic structure； optical properties；

【基金】四川省教育厅青年基金(批准号:2006B033)资助的课题.~~

【文献出处】物理学报 ,Acta Physica Sinica , 编辑部邮箱 ,2007年09期

【分类号】O472.3
【被引频次】112
【下载频次】2231

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