The quest for optimal photovoltaics: A theoretical exploration of quasi-one-dimensional tin based chalcogenides XSnS3 (X=Ba, Sr)

• Published in: Materials today communications 2023-12, Vol.37, Article 107501
• Main Authors: V., Chethan, C.P., Sujith, Mathew, Thomas, M., Mahendra
• Format: Article
• Language: English
• Subjects: Density functional theory (DFT); Mechanical properties; Optical anisotropy; Quasi-one-dimensional; Structural and electronic properties
• ISSN: 2352-4928; 2352-4928
• DOI: 10.1016/j.mtcomm.2023.107501

Structural, mechanical, electronic, and optical properties of alkaline metals (Ba, Sr) tin chalcogenide were investigated by the first principles method based on density functional theory (DFT) implemented in the WEIN2K program. The study found that both materials exhibit a quasi-one-dimensional nature along the b-axis, and the optimized structure agrees with the available experimental data. Mechanical properties revealed that both materials are mechanically stable, exhibit ductility, and have significant anisotropy. BaSnS3 and SrSnS3 exhibit an indirect band gap with the values of 1.55 eV and 1.39 eV, respectively. Which is favorable for photovoltaic solar cell absorber materials. Like many ternary metal chalcogenides, XSnS3 compounds show significant anisotropy in the optical properties due to their quasi-one-dimensional structure. This work determined the degree of optical anisotropy of XSnS3 in terms of the dielectric function, refractive index, optical absorption, reflectivity, optical extinction, birefringence, and energy loss function. The results indicate that BaSnS3 and SrSnS3 materials possess notable optical anisotropy and a high absorption coefficient (α≈106 cm−1), low reflectivity and energy loss function within the visible and ultraviolet energy range. It indicates their potential for use in a range of applications, such as sensors, optoelectronics, and photovoltaic solar cell absorber materials. [Display omitted] •Quasi-one-dimensional ternary Chalcogenide XSnS3 (X= Ba, Sr) materials are investigated through the density functional theory (DFT) method.•Structural investigation are in good agreement with available experimental results.•XSnS3 materials exhibit moderate band gaps in the favorable range for photovoltaic solar cell absorber material.•Mechanically stable, ductile and significant anisotropy indicating their ability to withstand mechanical stress and deformation.•Optical anisotropy in dielectric function, high absorption coefficient, low reflectivity and energy loss function.