Density functional study of electronic and optical properties of quasi-one-dimensional metal tin sulfides [formula omitted

Abstract

Metal tin sulfides, MSnS3(M=Hf,Zr) are quasi-one-dimensional compounds that crystallize in the orthorhombic space group. First-principles density functional theory calculations were performed using GGA + U and HSE06 methods to analyze their structural, electronic and optical properties. It was observed that the structural and optical properties are in good agreement with available experimental results. Structural studies showed that the HfSnS3 and ZrSnS3 are quasi-one-dimensional compounds with similar lattice parameters. Electronic structure calculations reveal that both compounds are indirect band gap semiconductors with band gap values of 1.72 eV and 1.85 eV respectively. Optical properties of both materials were studied using GGA + U method. The calculations indicate that both MSnS3(M=Hf,Zr) compounds exhibit a large birefringence with a comparatively large optical anisotropy.