Examining the power of BiXO3 (X = Cr, Cu) oxide-perovskites: A first-principles study for next-generation solar cells

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-19 DOI:10.1016/j.comptc.2025.115194

Hadia Khalil , Misbah Tabassum , Jalil Ur Rehman , Syed Mansoor Ali , Rajeh Alotaibi

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Abstract

The current study investigates the structural, electronic, optical, and mechanical aspects of Bi-based oxide-perovskites BiXO₃ (X = Cr, Cu) while using first-principles simulations. BiCrO₃ and BiCuO₃ have lattice parameters of 3.85 and 3.87 Å, respectively. Both the materials have semiconducting properties with a direct band gap as indicated by the band structure and density of states. The computed energy band gap for BiCrO₃ and BiCuO₃ is found 1.68 and 1.36 eV, respectively. To describe how light interacts with the material, the optical characteristics of both materials are examined for photon energies between 0 and 12 eV. Based on their mechanical properties, it is found that both materials are mechanically stable, hard, and incompressible. According to Cauchy pressure and Pugh's ratio, both the compounds show a ductile behavior. The overall investigation shows that both materials are appropriate for next generation solar cells.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.