Pressure-dependent semiconductor-metal transition and elastic, electronic, optical, and thermophysical properties of SnS binary chalcogenide

TL;DR

This study uses density functional theory to analyze how pressure affects the elastic, electronic, optical, and thermophysical properties of SnS, revealing transitions from brittle to ductile, metallic behavior under pressure, and potential optoelectronic applications.

Contribution

It provides a comprehensive pressure-dependent analysis of SnS's physical properties, highlighting phase transitions and optical characteristics relevant for device applications.

Findings

SnS is mechanically stable and brittle at ambient pressure.

Under pressure, SnS transitions from semiconductor to metal.

Optical properties suggest suitability for optoelectronic devices.

Abstract

Density functional theory based study of the pressure dependent physical properties of binary SnS compound has been carried out. The computed elastic constants reveal that SnS is mechanically stable and brittle under ambient conditions. With increasing pressure, the compound becomes ductile. The Poisson's ratio also indicates brittle-ductile transition with increasing pressure. The hardness of SnS increases significantly with pressure. The compound possesses elastic anisotropy. The ground state electronic band structure is semiconducting with a small band gap which becomes metallic under pressure. The band becomes more and more dispersive with the increase in pressure while the electronic correlations decrease as pressure is raised. Both the Debye temperature and the phonon thermal conductivity of SnS increase sharply with pressure. The Melting temperature of the compound is low. Mixed bonding characteristics are found with ionic and covalent contributions. SnS is a good absorber of ultraviolet light. The reflectivity of the material increases with the increase in pressure. The reflectivity is nonselective over a wide spectral range. The low energy refractive index is high. All these optical characteristics are useful for prospective optoelectronic device applications. The optical anisotropy is low.