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

作　　者：Guoping Luo Yingmei Bian Ruifeng Wu Guoxia Lai Xiangfu Xu Weiwei Zhang Xingyuan Chen 

机构地区：[1]Department of Applied Physics,School of Science,Guangdong University of Petrochemical Technology,Maoming 525000,China [2]School of Materials Science and Engineering,Chang’an University,Xi’an 710064,China

出　　处：《Journal of Semiconductors》2020年第10期21-24,共4页半导体学报（英文版）

基　　金：supported by the NSFC(Grant No.11547201);Natural Science Foundation of Guangdong Province,China(Grant No.2017A030307008);Natural Science Basic Research Program of Shaanxi(Program No.2019JQ-380);Natural Science Foundation of Guangdong Petrochemical University of Technology,China(Grant No.2017rc20)。

摘　　要：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.

关 键 词：first principles β-CuGaO2 electronic structure photovoltaic properties 

分 类 号：TN30[电子电信—物理电子学]