Article ID Journal Published Year Pages File Type
7119013 Materials Science in Semiconductor Processing 2015 7 Pages PDF
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 1.93 eV, 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.
Related Topics
Physical Sciences and Engineering Engineering Electrical and Electronic Engineering
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