Electronic structure and absolute band edge position of tetragonal AgInS2 photocatalyst: A hybrid density functional study

Abstract

Energy bands, effective mass of carriers, absolute band edge positions and optical properties of tetragonal AgInS2 were calculated using a first-principles approach with the exchange correlation described by B3LYP hybrid functional. The results indicate that tetragonal AgInS2 has a direct band gap of 1.93eV, which reproduce well experimental value. Calculated effective masses of electrons and holes are both small which are beneficial to separation and migration of electron and hole pairs. This implies that AgInS2 has good photocatalytic performance. The calculated optical characteristics indicate that AgInS2 has a slight anisotropy for both the real and imaginary parts of the dielectric function and exhibits large optical absorption in the visible light region. Furthermore, the calculated band edge positions in (100), (010) and (001) surfaces indicate that tetragonal AgInS2 is beneficial to the reduction and oxidation of water to hydrogen and oxygen under visible light irradiation.