Au-N共掺杂ZnO电子结构和光学性质的第一性原理研究

First-principle Study on Electronic Structure and Optical Properties of Au,N Co-doped ZnO

采用基于密度泛函理论的第一性原理平面波超软赝势法,结合广义梯度近似(GGA)研究了Au、N共掺杂纤锌矿ZnO的能带结构、电子态密度,以及复介电函数、光学吸收等光学性质,并与本征ZnO和N掺杂ZnO情况进行了对比。计算结果表明Au、N共掺杂ZnO仍是直接带隙半导体材料,掺杂后ZnO的带隙收缩,价带展宽。在价带顶电子密度分布较N掺杂ZnO情况的局域性减弱,更有利于获得p型ZnO。与未掺杂ZnO相比,介电函数和吸收系数在可见和紫外区域得到显著增强。

The first principle ultrasoft pseudopotential method of plane wave based on the density functional theory was used to study the electronic structures and optical properties of Au,N（gold,nitrogen）co-doped ZnO,including band structure,density of states,dielectric function and optical absorption.The calculated results were compared with that of pure ZnO and N-doped ZnO.The results revealed that Au,N co-doped ZnO of wurtzite is still direct band gap semiconductors,but the band gap is decreased and the valence band is broaden,with nonlocality of the electronic densities of states occering.This structure is more in favor of the formation of p-type ZnO.The calculated optical properties show a great enhancement in the visible and ultraviolet region after doping.