Journal of Engineering in Industrial Research

h-index: 18     i10-index: 25

DFT Investigation of Optoelectronic Properties for CaAO₃ (A = Ti, Zr, and Hf)

Document Type : Original Research Article

Authors

Akeem Adekunle Adewale 1, 2, 3
Abdulganiyu AbdulRaheem 1, 4
Kamaldeen Olasunkanmi Suleman 5
Surajudeen Otolowo Azeez 1, 5
Ismaila Taiwo Bello 1
Yekinni Kolawole Sanusi 1, 3
Claudio De Conti 2

1 Department of Pure and Applied Physics, Ladoke Akintola University of Technology, Ogbomoso, Nigeria

2 São Paulo State University (UNESP), School of Engineering and Sciences, 19274-000 Rosana, SP, Brazil

3 Nanotechnology Research Group (NANO+), Ladoke Akintola University of Technology, Ogbomoso, Nigeria

4 Department of Physics and Materials Science, Kwara State University, Malete, Nigeria

5 Department of Physical and Chemical Sciences, Federal University of Health Sciences, Ila- Orangun, Nigeria

https://doi.org/10.48309/jeires.2026.531051.1247
Abstract
In recent times, the synthesis and simulation of perovskite materials have gained significant interest in renewable energy. The diverse metal-halide perovskites are very useful in optoelectronic devices. However, lead-based perovskites are toxic, unstable, and vulnerable to degradation when exposed to high temperatures, and their instability is the major restriction for their commercial use. This research paper centered on the first-principles calculations of structural and optoelectronic features of CaAO3 (A = Ti, Zr, and Hf) by employing the Generalized Gradient Approximation (GGA) Perdew-Burke-Ernzerhof (PBE), and DFT+TB-mBJ exchange-correlation functional. The calculations of the electronic properties revealed that the CaAO3 (A = Ti, Zr, Hf) has indirect and direct band gaps. To treat the electron-electron interactions, we utilized the PBE exchange-correlation functional, which revealed non-phonon-assisted energy gaps of 2.5 eV, 3.51 eV, and 3.70 eV, and phonon-assisted energy gaps of 1.88 eV, 3.21 eV, and 3.64 eV for CaAO3 (A = Ti, Zr, and Hf), respectively. These values are consistent with the reported theoretical literature. By employing the DFT+mBJ exchange-correlation functional, the direct band gaps (non-phonon-assisted) of 3.21 eV, 4.70 eV, and 5.21 eV and indirect band gaps (phonon-assisted) of 2.73 eV, 4.24 eV, and 5.03 eV were obtained, which are in excellent agreement with the limited experimental values reported, though with slight underestimation. Moreover, the optical absorption spectra, dielectric constants, and refractive index calculations testify to their applications in optoelectronic devices.

Graphical Abstract

DFT Investigation of Optoelectronic Properties for CaAO₃ (A = Ti, Zr, and Hf)

Keywords

Perovskites
Absorption spectra
Optoelectronic devices
PBE
Refractive index

Subjects

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Journal of Engineering in Industrial Research
Volume 7, Issue 1
Winter 2026
Pages 1-15

  • Receive Date 28 June 2025
  • Revise Date 21 July 2025
  • Accept Date 22 August 2025

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