A comprehensive theoretical investigation of the structural, elastic, electronic, optical, thermal, and catalytic properties of the monoclinic perovskite ScRhO3

This paper presents a detailed ab initio study of the structural, elastic, electronic, optical, thermal, and catalytic properties of monoclinic perovskite ScRhOs using the CASTEP code. Our results reveal that ScRhOs exhibits anisotropic elastic behavior, high stiffness along the c-axis, and ductile characteristics with a high bulk modulus and low shear modulus. Thermodynamically, it exhibits low thermal expansion, high heat capacity, and high Debye temperature, making it stable under various conditions. Electronic properties confirm that ScRhOs is a direct bandgap semiconductor with an energy of 2.686 eV, suitable for optoelectronic applications. Optical analyses show pronounced anisotropy, efficient light absorption, and reflection characteristics, promising for solar energy utilization. Furthermore, the optical conductivity indicates a gain behavior in the 0-7 eV range, suggesting its light amplification potential. Importantly, ScRhOs exhibits significant potential for photocatalytic applications, especially in water splitting and pollutant degradation, due to its favorable band edge positions. This study highlights the multifaceted properties of ScRhOs, establishing its novelty and innovativeness, and demonstrates its viability for various advanced technological applications.