Electronic structure, effective mass, and optical dispersion of 2-mercapto-5-methyl-1,3,4-thiadiazole: density functional theory calculations

Abstract

Density functional theory was used to calculate the electronic band structure, effective mass, and optical dispersion of 2-mercapto-5-methyl-1,3,4-thiadiazole (MMTD). The all-electron, full-potential, linearized augmented plane wave method was used. The exchange correlation potential was treated using the local density approximation, generalized gradient approximation, and modified Becke Johnson approximation. The calculated band structure shows that MMTD has a direct energy bandgap. The partial density of states revealed strong hybridization between N p, C p, N s, and H s orbitals. The electronic charge density distribution confirmed partial ionic and strong covalent C–N, C–C, C–H, and N–N bonds. We also calculated the optical dielectric function and related optical properties (refractive index, extinction coefficient, absorption coefficient, and reflectivity).