First principles study of the electronic structure and photovoltaic properties of β-CuGaO2 with MBJ + U approach

Abstract

Based on the density functional theory, the energy band and electronic structure of β-CuGaO2 are calculated by the modified Becke-Johnson plus an on-site Coulomb U (MBJ + U) approach in this paper. The calculated results show that the band gap value of β-CuGaO2 obtained by the MBJ + U approach is close to the experimental value. The calculated results of electronic structure indicate that the main properties of the material are determined by the bond between Cu-3d and O-2p energy levels near the valence band of β-CuGaO2, while a weak anti-bond combination is formed mainly by the O-2p energy level and Ga-4s energy level near the bottom of the conduction band of β-CuGaO2. The β-CuGaO2 thin film is predicted to hold excellent photovoltaic performance by analysis of the spectroscopic limited maximum efficiency (SLME) method. At the same time, the calculated maximum photoelectric conversion efficiency of the ideal CuGaO2 solar cell is 32.4%. Relevant conclusions can expand β-CuGaO2 photovoltaic applications.