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

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. 关键词： ZnO 第一性原理 电子结构 光学性质

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

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.