Electronic Structure and Optical Properties of Al-doped ZnO from Hybrid Functional Calculations

Abstract

The electronic structure and optical properties of Al-doped ZnO with different concentration in wurtzite phase have been systematically investigated using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid density functional on the basis of density functional theory (DFT). The calculated results show that the lattice parameters change little with Al-doped. The optical band gap and electrical conductivity gradually increase with the increasing of Al doping concentration. In addition, the Al-doped ZnO creates shallow donor states around Fermi level in the conduction band minimum from mainly Al-3s state. The dielectric function, absorption coefficient are predicted. The results show that the absorption peaks of Al-doped ZnO have a blue-shift compared with pure ZnO. Beside this, the absorption of visible light can be enhanced.