W掺杂ZnO电子结构与光学性质第一性原理计算

采用了基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,计算本征ZnO和不同W掺杂浓度下W:ZnO体系的电子结构和光学性质.计算结果表明:W掺杂可以提高ZnO的载流子浓度,从而改善ZnO的导电性.掺杂后,吸收光谱发生红移现象,且光学性质变化集中在低能量区,而高能量区的光学性质没有太大变化,计算结果与相关实验结果相符合.最后,结合电子结构定性分析了光学性质的变化.

First-principles calculations on the electronic structures and optical properties of ZnO doped with W

The electronic structures and optical properties of intrinsic,three The electronic structures and optical properties of intrinsic, three different concentration W doped ZnO are calculated using first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory. The results show that the conductivity of ZnO can be improved by doping W because of the increase of the carrier concentration. Moreover, the optical absorption spectrum shows an obvious red shift. We also find the optical properties are changed in the low-energy region after doping, while in the high-energy region the optical properties are almost not influenced by doping with W, which is consistent with the experimental result. Finally, the changes of optical properties are qualitatively analyzed in connection with the calculated electronic structure. Key words: ZnO;W-doped;first-principles;electronic structures;optical properties