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不同Mg掺杂位置对ZnO电子结构、态密度和光学性质的影响 被引量:2

The influences of different Mg-doping positions on the electronic structure,density of state and optical properties of ZnO
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摘要 通过第一性原理计算,研究了替代位和间隙位Mg掺杂对ZnO电子结构、态密度和光学性质的影响.结果表明,替代位Mg掺杂导致ZnO带隙展宽,而间隙位Mg掺杂ZnO形成n型半导体.比较了纯ZnO和不同Mg掺杂位置MgZnO体系的分波和总电子态密度,并解释了相应的电子结构和光学性质的差别.发现替代位Mg掺杂和纯ZnO体系的光学特性差别较小,而间隙位Mg掺杂导致ZnO光吸收边蓝移,折射率减小,而且在可见到近紫外光区域(0到4.2eV),具有比纯ZnO更好的光透过性. The electronic structure,density of states and optical properties of ZnO doped by Mg in substitutional and interstitial positions are studied through the first-principle calculations.It is found that the band gap of ZnO is extended by doping Mg in the substitutional position,and that ZnO doped by Mg in interstitial position becomes n-type semiconductor.The partial and total electronic state density of pure ZnO and ZnO doped by Mg in different positions are compared.The differences between their electronic and optical properties are explained.It's found that the difference between the optical properties of pure ZnO and ZnO doped by Mg in substitutional position is non-significant.However,Mg-doping in interstitial position results in blue shift of the absorption edge and decrease of refractive index.In addition,their photo permeability in the energy range from visible to near ultraviolet(0~4.2eV)is better than that of pure ZnO.
出处 《华中师范大学学报(自然科学版)》 CAS 北大核心 2016年第2期190-195,共6页 Journal of Central China Normal University:Natural Sciences
基金 江苏省博士后基金资助项目(1302099C) 湖北科技学院教学研究项目(2013-XA-012)
关键词 第一性原理计算 电子结构 态密度 光学性质 MGZNO first-principle calculation electronic structure state density optical property MgZnO
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