Analysis of XGaO3 (X = Ba and Cs) cubic based perovskite materials for photocatalytic water splitting applications: a DFT study

Abdullah M Asiri; Muhammad Khuram Shahzad; Shoukat Hussain; Kai Zhu; Sher Bahadar Khan; Khalid Ahmad Alamry; Soliman Y Alfifi; Hadi M Marwani

doi:10.1016/j.heliyon.2023.e14112

Analysis of XGaO₃ (X = Ba and Cs) cubic based perovskite materials for photocatalytic water splitting applications: a DFT study

Heliyon. 2023 Feb 26;9(3):e14112. doi: 10.1016/j.heliyon.2023.e14112. eCollection 2023 Mar.

Authors

Abdullah M Asiri¹, Muhammad Khuram Shahzad^{2

3}, Shoukat Hussain^{2

3}, Kai Zhu⁴, Sher Bahadar Khan¹, Khalid Ahmad Alamry¹, Soliman Y Alfifi¹, Hadi M Marwani¹

Affiliations

¹ Chemistry Department, Faculty of Science, King Abdulaziz University, P. O. Box 80203, Jeddah, 21589, Saudi Arabia.
² Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan.
³ Center of Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan.
⁴ Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, College of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin, 150001, China.

Abstract

Energy conversion has become an important technology for meeting energy production and consumption in the modern era. Water splitting and solar cell technologies are projected to close the gap between demand and consumption. Therefore, XGaO₃ (X = Ba and Cs) compounds having characteristics i.e., electrical, optical, mechanical, and structural are depicted by using a density functional theory (DFT) based CASTEP software with ultrasoft pseudo-potential plane-wave and Generalized Gradient Approximation and Perdew Burke Ernzerhof exchange correlation functional (GGA-PBE). According to the findings, all of these compounds have a cubic "pm3m" structure with space group 221. The CsGaO₃ and BaGaO₃ have direct and indirect band gaps, with respect to electronic band-structure recreations. Density of states like total density of states (TDOS) and partial density of states (PDOS) commend the extent of localization of electrons in numerous bands. The optical properties of these compounds are explored by adjusting dispersion curve/relation for theoretical dielectric function (DF) scale to the corresponding peaks. As a result, these materials could be used to consume light in the visible zone via photo catalysis. CsGaO₃ in combination with BaGaO₃ can produce effective results, so these compounds have a remarkable potential application for sensing and water splitting.

Keywords: Elastic properties; Gallium-cubic perovskites; Optical properties; Visible region; Water splitting.