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

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.