过渡金属掺杂ZnO的电子结构和光学性质

Electronic structure and optical properties of ZnO doped with transition metals

利用基于密度泛涵理论的超软赝势法(USPP),结合局域密度近似(LDA),对过渡族金属离子掺杂的纤锌矿型ZnO做第一性原理计算,得到了它的平衡晶格常数、结合能、电子态密度分布、能带结构、介电函数、光学吸收系数等性质,详细讨论了掺杂后ZnO化合物的电子结构及成键情况,并结合实验结果定性分析了掺杂后光学性质的变化.

The electronic and optical properties of ZnO doped with 3d transition metals with wurtzite structure are studied with density functional theory based on ultra-soft psuedopotential. The cohesive energy, density of state, band structure, and optical absorption properties are calculated. Furthermore, we analyzed the change of electron structure, bonding and optical properties after doping in comparison with the experimental results.