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
Affiliations
Abdullah M. Asiri
Chemistry Department, Faculty of Science, King Abdulaziz University, P. O. Box 80203, Jeddah, 21589, Saudi Arabia; Corresponding author.
Muhammad Khuram Shahzad
Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan; Center of Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan; Corresponding author. Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan.
Shoukat Hussain
Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan; Center of Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan
Kai Zhu
Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, College of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin, 150001, China
Sher Bahadar Khan
Chemistry Department, Faculty of Science, King Abdulaziz University, P. O. Box 80203, Jeddah, 21589, Saudi Arabia
Khalid Ahmad Alamry
Chemistry Department, Faculty of Science, King Abdulaziz University, P. O. Box 80203, Jeddah, 21589, Saudi Arabia
Soliman Y. Alfifi
Chemistry Department, Faculty of Science, King Abdulaziz University, P. O. Box 80203, Jeddah, 21589, Saudi Arabia
Hadi M. Marwani
Chemistry Department, Faculty of Science, King Abdulaziz University, P. O. Box 80203, Jeddah, 21589, Saudi Arabia
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.
