Study of physical properties of SrBrCl and SrClBr compounds: A DFT approach

Abstract This study presents a pioneering comparative analysis of the structural, electronic, optical, and thermodynamic properties of SrBrCl and SrClBr using density functional theory (DFT) with the generalized gradient approximation (GGA) and Perdew–Burke–Ernzerhof (PBE) functional, alongside the Gibbs2 method. The research highlights the distinct band structures, ultraviolet (UV) absorption, and interband transitions of these non‐magnetic, semiconductor compounds, with band gap energies of 2.904 eV for SrBrCl and 2.934 eV for SrClBr, underscoring their potential for optoelectronic applications such as photodetectors and solar cells. From a thermodynamic perspective, the study reveals that both compounds exhibit peak thermal conductivity at lower temperatures, which decreases with rising temperatures due to increased phonon scattering and anharmonic effects. This comparative approach elucidates the unique phonon behaviors and lattice dynamics of SrBrCl and SrClBr, emphasizing their suitability for applications requiring materials with high thermal and optical efficiency. These findings represent a significant step toward optimizing these materials for advanced technological applications.