First-principles study of the electronic structure and optical properties of C-doped SnS₂

Density functional theory (DFT) was used to investigate the effects of varying carbon doping concentrations on the electronic and optical properties of SnS₂-doped systems. The findings show that a doping concentration of 3.7% in SnS₂ results in the highest structural stability and the lowest formation energy. A pure SnS₂ monolayer is an indirect bandgap semiconductor, and the result reveals that increasing carbon doping correlates with a gradual reduction in the system’s bandgap. The density of states analysis reveals that the valence band comprises C-2p, S-3p, and Sn-5p orbitals, whereas the conduction band consists of S-3p, Sn-5 s, and C-2p orbitals. Furthermore, doping concentration appears to cause a redshift in both the absorption coefficient and reflection peaks, which both decrease as doping concentration increases.

The calculations for this study were performed using DFT within the CASTEP module of Materials Studio Segall et al. J Phys: Condens Matter 14(11):2717, 2002. The system parameters and structures were optimized to determine the electronic structure and optical properties. Geometric optimization and calculations were carried out with the generalized gradient approximation plane-wave pseudopotential method and the Perdew-Burke-Ernzerhof functional Perdew et al. Phys Rev Lett 80(4):891–891, 1998. The parameters for structural optimization included a plane-wave expansion cutoff energy set at 500 eV and a k-point mesh of 6 × 6 × 1 for Brillouin zone integration. The electronic convergence criteria were established at 1.0 × 10^-5 eV/atom for the unit cell energy and 1.0 × 10^-6 eV/atom for self-consistency. The internal stress deviation was maintained below 0.05 GPa, the atomic force interactions were kept under 0.03 eV/Å, and atomic displacements during geometric optimization were confined to less than 0.001 Å. To calculate the properties of the SnS₂ monolayer, a vacuum spacing of 15 Å along the z-axis was introduced to prevent interactions between adjacent layers.