Exploring the optoelectronic and thermodynamic behavior of TLTmS₂: First-principles calculations

Abstract

In the present study, the optoelectronic and thermodynamic properties of TlTmS2 were investigated using TB-mBJ exchange-correlation functional witching density functional theory. The electronic properties, examined through density of states, demonstrate that TlTmS2 compound is fully spin-polarized, exhibiting half-metallicity. Optical analyses revealed that the dielectric function confirms the metallic nature of the compound and supports the well-established Penn model for TlTmS2 system. Maximum optical absorption was observed in the ultraviolet energy range. Intraband transitions were identified in the infrared and visible regions, attributed to the half-metallic nature of the materials. Additionally, the investigations were broadened to assess the thermodynamic properties, which may indicate the suitability of material for various thermodynamic applications.