Exploring the physical properties of the new MoX6 (X = Cl or Br) materials

Abstract

In this study, we present a comprehensive investigation of the mechanical, electronic, optical, and thermodynamic properties of MoX₆ (X = Cl or Br) using first-principles calculations within the Wien2k framework, which is based on the full-potential linearized augmented plane wave (FPLAPW) method. Our approach incorporates the GGA+SOC+U formalism, crucial for accurately capturing intricate electronic interactions and spin–orbit coupling (SOC) effects, alongside Hubbard U corrections. This rigorous methodology allowed us to thoroughly explore the mechanical robustness, electronic structure, and optical responses of the MoX₆ compounds and their thermodynamic behavior under varying conditions. The results reveal the mechanical stability of the MoX₆ compounds with significant insights into their electronic structure, characterized by unique band features that underline their potential utility in advanced optoelectronic devices. The optical analysis highlights key absorption properties, which could be harnessed in photonic applications. Furthermore, the thermodynamic properties suggest a strong stability profile, reinforcing their suitability for diverse materials science applications. To our knowledge, this study represents the first detailed examination of MoX₆ compounds using this advanced computational framework. These findings provide a foundation for further theoretical and experimental investigations while offering promising avenues for exploring related compounds with analogous structural and electronic characteristics. This work contributes significantly to the broader understanding of transition metal halides and their potential technological applications.