The formation energies and transition levels of point defects , , and in are studied using the hybrid density functional theory. It is found that the Heyd-Scuseria-Ernzerhof method can accurately describe the electronic structure and gives a band gap of 1.40 eV, in good agreement with the experimental value. On the other hand, we conclude that p-type semiconductor can be obtained under sulfur-rich condition with a certain copper and indium content, while n-type semiconductor can be easily obtained under the copper-rich, indium-rich, sulfur-poor, and non-oxygen conditions. These results provide an excellent account for the modification of the structural and electronic properties of .
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