Cu-based chalcopyrite compounds have attracted much attention for photovoltaic application, while some of them (like CuGaS2) have energy gaps greater than the optimal value. An isolated and half-filled intermediate band located at the lower part of its original band gap exhibits in CuGaS2 with (Sb-Ga + Zn-Ga) or (Sb-Ga + V-cu) defect complex, in line with the intrinsic p-type conductivity of the host, revealed from our first-principles calculations. Subsequently, the absorption coefficients of CuGaS2 can cover the full solar light spectrum efficiently. Based on the defect formation energy calculations, however, these defect complexes are hard to reach a large concentration under equilibrium condition. Nevertheless, nonequilibrium growth methods are suggested to prepare samples inheriting the excellent adsorption coefficients. (C) 2019 The Japan Society of Applied Physics
South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China. 增强组织信息的名称 South China University of Technology
通讯作者地址:Zhao, YJ (通讯作者)
South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China. 增强组织信息的名称 South China University of Technology
通讯作者地址:Persson, C (通讯作者)
Univ Oslo, Dept Phys, POB 1048 Blindern, NO-0316 Oslo, Norway. 增强组织信息的名称 University of Oslo
通讯作者地址:Persson, C (通讯作者)
Univ Oslo, Ctr Mat Sci & Nanotechnol, POB 1048 Blindern, NO-0316 Oslo, Norway. 增强组织信息的名称 University of Oslo
This work was financially supported by the National Natural Science Foundation of China (Grant Nos. 61664003, 11574088 and 51571065), Hundred-Talent Program in Guangxi Province, Innovation-Driven Development Foundation of Guangxi Province (Grant No. AA17204063), and the Research Council of Norway (project: 243642). We acknowledge the Swedish National Infrastructure for Computing for providing access to supercomputer resources.
