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 ScRhO₃ using the CASTEP code. Our results reveal that ScRhO₃ exhibits anisotropic elastic behavior, high stiffness along the c-axis, and ductile...

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Bibliographic Details
Published in:Materials science in semiconductor processing 2025-01, Vol.185, p.108853, Article 108853
Main Authors: Foudia, Lamis, Reffas, Mounir, Haddadi, Khelifa, Hamici, Melia, Messalti, Abdelghafour Said, Uğur, Gökay
Format: Article
Language:English
Subjects:
Ab initio
Band structure
Catalysis
Elastic properties
Optical properties
Perovskite oxides
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Summary:This paper presents a detailed ab initio study of the structural, elastic, electronic, optical, thermal, and catalytic properties of monoclinic perovskite ScRhO₃ using the CASTEP code. Our results reveal that ScRhO₃ 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 ScRhO₃ 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, ScRhO₃ 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 ScRhO₃, establishing its novelty and innovativeness, and demonstrates its viability for various advanced technological applications.
ISSN:1369-8001
DOI:10.1016/j.mssp.2024.108853