Density functional study of electronic and optical properties of quasi-one-dimensional metal tin sulfides MSnS3(M=Hf,Zr)

• Published in: Solid state sciences 2021-06, Vol.116, Article 106608
• Main Authors: Sujith, C.P., Mathew, Thomas, Mathew, Vincent
• Format: Article
• Language: English
• Subjects: Birefringence; Density functional; Electronic structure; Optical anisotropy; Quasi-one-dimensional; Wide band gap
• ISSN: 1293-2558; 1873-3085
• DOI: 10.1016/j.solidstatesciences.2021.106608

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. [Display omitted] •Structural, electronic, and optical properties of HfSnS3 and ZrSnS3 were investigated using density functional theory..•Electronic structure calculations indicate that both materials are wide bandgap semiconductors.•HfSnS3 and ZrSnS3 exhibit high optical anisotropy.•HfSnS3 exhibits broadband large-scale birefringence in the ultraviolet region at least of the order exhibited by ZrsnS3.