High-performance oxide perovskites CoAlO3 and CrAlO3: a comprehensive DFT analysis for optoelectronic systems

Meshal Fatima (), Albandari W. Alrowaily, B. M. Alotaibi, Haifa A. Alyousef, Abhinav Kumar and Rizwan Ul Hassan ()
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Meshal Fatima: Government Graduate College Taunsa Sharif, Department of Chemistry
Albandari W. Alrowaily: Princess Nourah bint Abdulrahman University, Department of Physics, College of Science
B. M. Alotaibi: Princess Nourah bint Abdulrahman University, Department of Physics, College of Science
Haifa A. Alyousef: Princess Nourah bint Abdulrahman University, Department of Physics, College of Science
Abhinav Kumar: Chitkara University, Centre for Research Impact & Outcome, Chitkara University Institute of Engineering and Technology
Rizwan Ul Hassan: Gachon University, Department of Chemical and Biological Engineering

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 11, 1-10

Abstract: Abstract As the search for high-performance, stable and eco-friendly photovoltaic materials intensifies, oxide perovskites have achieved substantial devotion for solar cell and optoelectronic applications. Their robust crystal frameworks, tunable electronic properties and non-toxic composition distinguish them from halide-based counterparts. A detailed analysis of the structural, mechanical, electronic and optical behavior of CoAlO3 and CrAlO3 perovskites was carried out using density functional theory (DFT). Both compounds implement a cubic symmetry with optimised lattice constants confirming their stability. CoAlO3 and CrAlO3 exhibit promise for optoelectronic applications; however, the wider band gap of CoAlO3 (2.17 eV) renders it more appropriate for UV/visible photodetectors and LEDs, while the smaller band gap of CrAlO3 (1.81 eV) aligns more closely with the optimal range for solar energy harvesting. Optical studies show high visible–UV absorption, low energy loss and substantial optical conductivity, ensuring efficient light–matter interaction. Mechanical analysis indicates a bulk modulus (B) of 174.8 GPa for CoAlO3 and 42.13 GPa for CrAlO3 with shear moduli (G) of 65.34 GPa and 36.98 GPa, respectively. The Pugh’s ratio (B/G) for CoAlO3 is 2.67, indicating ductility, whereas CrAlO3, with a ratio of 1.13, clearly exhibits brittleness. The combination of favourable optical and structural properties, along with eco-safe composition, suggests CoAlO3 and CrAlO3 as strong contenders for next-generation solar cells and optoelectronics. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-01081-3

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