First principles study the luminescence mechanism of wurtzite AgInS2 doped by zinc

Abstract

The electronic structure and optical property of wurtzite AgInS2 with vacancy defects and doped by zinc have been investigated by the first principle to study the luminescence mechanism. The results show that the intrinsic silver vacancy and zinc vacancy may lead to the narrowing of bandgap, and it shows metallic characteristics after a indium atom is replaced by a zinc atom in the supercell of wurtzite AgInS2. The dielectric property study indicates that the main peaks of imaginary part are red shift after the silver atom and the indium atom of wurtzite AgInS2 are replaced respectively by zinc atoms. The optical property study indicates that the reflectivity and absorbility of AgInS2 are improved after the silver atom and the indium atom are replaced respectively by the zinc atoms.