A DFT+U study of structural, electronic and optical properties of Ag- and Cu-doped ZnO

Abstract

Purpose The purpose of this paper is to investigate the structural, electronic and optical properties of pure zinc oxide (ZnO) and transition metal (Tm)-doped ZnO using Tm elements from silver (Ag) and copper (Cu) by a first-principles study based on density functional theory (DFT) as implemented in the pseudo-potential plane wave in CASTEP computer code. Design/methodology/approach The calculations based on the generalized gradient approximation for Perdew-Burke-Ernzerhof for solids with Hubbard U (GGA-PBEsol+U) were performed by applying Hubbard corrections Ud = 5 eV for Zn 3d state, Up = 9 eV for O 2p state, Ud = 6 eV for Ag 4d state and Ud = 9.5 eV for Cu 3d state. The crystal structure used in this calculation was hexagonal wurtzite ZnO with a space group of P63mc and supercell 2 × 2 × 2. Findings The total energy was calculated to determine the best position for Ag and Cu dopants. The band structures and density of states show that Tm-doped ZnO has a lower bandgaps value than pure ZnO because of impurity energy levels from Ag 4d and Cu 3d states. In addition, Ag-doped ZnO exhibits a remarkable enhancement in visible light absorption over pure ZnO and Cu-doped ZnO because of its lower energy region and extended wavelength spectrum. Originality/value The results of this paper are important for the basic understanding of the 3d and 4d Tm doping effect ZnO and have a wide range of applications in designing high-efficiency energy harvesting solar cells.