Structural, electronic, and optical studies of chalcogenides stannite Cu2CdSnX4 (X=S, Se, and Te):insights from the DFT study

Abstract:

In this paper, we have calculated the structural, electronic, and optical properties of chalcogenide stannite Cu2CdSnX4 (X=S, Se, Te) materials. The calculations are based on the density functional theory (DFT) method and are performed using the Cambridge sequential total energy package (CASTEP) code included in the Biovia Material Studio 20 software. All optical properties have been studied in a domain that extends energetically from 10 meV to 40 eV. Our results show that Cu2CdSnX4 (X=S, Se, Te) stannite exhibits absorption in the visible region, the refractive index decreases with increasing energy, and the refractive index values are n=3.2, 3.73 and 3.75 for Cu2CdSnS4, Cu2CdSnSe4 and Cu2CdSnTe4, respectively. They show also high conductivity, which implies that this material is promising for solar cells. These results argue in favor of the use of these materials in various potential applications. The density of state, band structures, and structural properties of Cu2CdSnX4 (X=S, Se, and Te) stannite are also studied in this work.