DFT and experimental study of structural, optical and thermodynamic properties of perovskite SmAsO₃ for optoelectronic applications

Perovskite materials have significant attention due to their versatile applications in the fields of electronic and optoelectronics. In this study, we investigated the different physical properties such as structural, electronic, mechanical, optical and thermodynamic properties of SmAsO_3. The structural analysis revealed that material has orthorhombic structure. The calculated formation energy of (−2.1 eV/atom) indicates the thermodynamic stability of system. Electronic structure analysis reveal a band gap of 0.65 eV. Mechanical stability is confirmed through Born-Huang criteria, and mechanical properties indicates the ductile nature of the material. A Debye temperature of 394.1 K reflects strong interatomic bonding. Optical properties are studied in the energy range of 0–15 eV presenting that material have broad and good absorption in the visible energy range. Additionally, thermodynamic analysis confirms stability at high temperatures. These finding highlights SmAsO₃ as a potential candidate for optoelectronic device applications.