Abstract(#br)Using first-principles calculations based on density functional theory, we investigate the electronic structures and optical properties of ZnO doped by Fe with different positions. By analyzing the electronic structures and optical properties of the doped systems, we can theoretically analyze and predict the optical and electrical practical applications of Fe-doped ZnO semiconductors. By analyzing and comparing the densities of electronic states before and after doped, we can draw s... 更多
