Electronic structure and optical properties of Co doped AlN from First-principles Study

Abstract

The geometrical structure and Hubbard U parameter optimization and correction of Co doped 48-atom supercell of AlN was optimiazed by using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory (DFT), combined with the generalized gradient approximation (GGA) in this paper.The structure of Co doped AlN, bands and optical properties have been calculated and analyzed.The results show that Compared with the undoped AlN, Co doped AlN have band gap decreased and the absorption for the UV - visible light was enhanced.