First-principles study on electronic and optical properties of Cu2ZnSiV I4 (VI=S, Se, and Te) quaternary semiconductors

The electronic and optical properties of Cu2ZnSiS4, Cu2ZnSiSe4 and Cu2ZnSiTe4 in kesterite and stannite structures are systematically studied using first-principles calculations. Crystal field splitting, optical transitions, p-d bonding, and anti-bonding overlapping are analyzed. The physical and chemical trends in these properties are investigated with respect to the crystal structure and anion atomic number. The optical spectra, such as dielectric function, refractive index, reflectivity and absorption coefficient are explored in a broad range of energy. A good agreement between the calculated results and experimental data is obtained