Study on Electronic Properties of ZnO Doped with Cr, Mn and Co by First Principles

摘要

To better understand the effects of Co-doping with Cr, Mn, and Co on electronic structure and the density of states of ZnO, the theoretical study was carried out by means of first principles and pseudopotentials method based on density functional theory (DFT). Portion of Zn atoms in ZnO were crystal randomly substituted by Mn, Cr or Co elements, and the electronic structure of Cr~(2+), Mn~(2+) and Co~(2+) changed into 3d~4, 3d~5 and 3d~7, resulting in enhanced localized magnetic moments in ZnO. It was concluded that electronic properties of ZnO were not only related to electron energy level, but also associated with electron spin, with spin-dependent scattering and spin-dependent hopping conductivity as maybe two important mechanisms.