Based on the density functional theory,the energy band and electronic structure ofβ-CuGaO2 are calculated by the modified Becke-Johnson plus an on-site Coulomb U(MBJ+U)approach in this paper.The calculated results sh...Based on the density functional theory,the energy band and electronic structure ofβ-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 ofβ-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-3 d and O-2p energy levels near the valence band ofβ-CuGaO2,while a weak anti-bond combination is formed mainly by the O-2p energy level and Ga-4 s energy level near the bottom of the conduction band ofβ-CuGaO2.Theβ-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 expandβ-CuGaO2 photovoltaic applications.展开更多
基金supported by the NSFC(Grant No.11547201)Natural Science Foundation of Guangdong Province,China(Grant No.2017A030307008)+1 种基金Natural Science Basic Research Program of Shaanxi(Program No.2019JQ-380)Natural Science Foundation of Guangdong Petrochemical University of Technology,China(Grant No.2017rc20)。
文摘Based on the density functional theory,the energy band and electronic structure ofβ-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 ofβ-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-3 d and O-2p energy levels near the valence band ofβ-CuGaO2,while a weak anti-bond combination is formed mainly by the O-2p energy level and Ga-4 s energy level near the bottom of the conduction band ofβ-CuGaO2.Theβ-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 expandβ-CuGaO2 photovoltaic applications.
