Electronic structure and optical properties of ZnO doped with transition metals
过渡金属掺杂ZnO的电子结构和光学性质

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.