Electronic structure and optical property studies of wurtzite AgInS2 doped by tin

• AgInS2 doped by tin was simulated by the first principle.
• The property is different when different atoms are replaced.
• The optical properties of AgInS2 doped by tin is predicted.

The electronic structure and optical property of wurtzite AgInS2 with vacancy defects and tin doping have been investigated by the first principle based on density functional theory. The results show that the intrinsic silver and indium vacancy may lead to the narrowing of bandgap. It shows metal characteristic after a silver atom and an indium atom are respectively replaced by tin atoms in the supercell of wurtzite AgInS2. The optical property study indicates that the absorption curves and reflectivity curves of AgInS2 are blue shift and weakened owing to the existence of vacancy defects and tin doping.