title: Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals.
abstract: The effects of X-doping (X = S, Se, Te and Po) on the structural, electronic and optical properties of hexagonal CuAlO2 were studied using first-principles density functional theory. The calculated results showed the obtained lattice constants to increase with increasing atomic number, and the X-doping to be energetically more favorable under Al-rich conditions. The calculated electronic properties showed decreased bandgaps with increasing atomic number, which was due to the better covalent hybridizations after sulfuration doping. The enhanced covalency was further confirmed by calculating the Mulliken atomic populations and bond populations. The density of states indicated the increase of the contribution to antibonding from the X-p states to be a benefit for p-type conductivity. Moreover, the X-doping induced a red shift of the absorption edge.
authors.affiliation: School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031, People's Republic of China. qijunliu@home.swjtu.edu.cn.
authors.forename: Qi-Jun
authors.initials: QJ
authors.lastname: Liu
authors.forename: Zhen
authors.initials: Z
authors.lastname: Jiao
authors.forename: Fu-Sheng
authors.initials: FS
authors.lastname: Liu
authors.forename: Zheng-Tang
authors.initials: ZT
authors.lastname: Liu