【摘要】 采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法计算了纤锌矿ZnO及不同量Mn掺杂ZnO晶体的电子结构,分析了掺杂对ZnO晶体的能带结构、电子态密度、差分电荷分布的影响.计算结果表明,随着Mn掺杂含量的增加,ZnO禁带宽度相应增加并且对紫外吸收区的光吸收能力也随之增强.更多还原

【Abstract】 The electronic structures of pure and Mn-doped wurtzite ZnO have been calculated by first-principles ultra-soft pseudo-potential approach of the plane wave based upon the density functional theory, and the structure change, bandstructure, density of state and the difference charge density were studied. The calculated results were revealed that Mn-doping changed the band gap of the films, which increased with the increase of the Mn content. Moreover, the absorbence in strong UV absorption band of ZnO increased too.更多还原