First-principles study of structural, mechanical, electronic, thermodynamical and optical properties of XGaO2 (X=Rb and Cs): Unlocking its green energy potential

First-principles study of structural, mechanical, electronic, thermodynamical and optical properties of XGaO2 (X=Rb and Cs): Unlocking its green energy potential | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL This is a preprint and has not been peer reviewed. Data may be preliminary. 9 November 2025 V1 Latest version Share on First-principles study of structural, mechanical, electronic, thermodynamical and optical properties of XGaO2 (X=Rb and Cs): Unlocking its green energy potential Authors : Md. Zuel Rana 0000-0002-7592-4270 [email protected] , Md. Saiful Islam , Jahid Hasan , Abdul Barik , Mahamud Hasan Reedoy , Md. Hazrat Ali , Afroza Khatun , Md. Abde Mannaf , and M. S. Alam Authors Info & Affiliations https://doi.org/10.22541/au.176267892.25381829/v1 222 views 102 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract Lead-free metal oxides are currently considered promising options for green energy harvesting, particularly as active semiconductors in photovoltaic cells and photocatalysts, which meet future generation energy demands. This research conducted a first-principles investigation into XGaO 2 (X= Rb and Cs) metal oxides. Here, density functional theory (DFT) simulations employed to evaluate the structural, mechanical, electrical, optical, thermodynamical, and photocatalytic characteristics of XGaO 2 . The materials XGaO 2 exhibits ductile in nature as well as anisotropic character. The studied materials exhibit stable structures with direct band gaps of 2.39 eV and 2.67 eV for RbGaO 2 and CsGaO 2 , respectively. Various optical parameters were predicted. The high optical conductivity and reflectivity in addition to the better dielectric constant of CsGaO 2 , reflect that this material could be a potential candidate in the field of optoelectronics device fabrication. The thermal impact on the heat capacity, entropy, enthalpy, and free energy was analyzed. The band edges of RbGaO 2 and CsGaO 2 showed that the materials have the precise oxidation and reduction potentials to break down contaminants in wastewater and generate hydrogen through water splitting. Thus, the finding of this research could be helpful to get more suitable devices for solar-driven H 2 generation via water splitting and dye degradation from wastewater. Supplementary Material File (xgao2_submission_paper.docx) Download 5.31 MB Information & Authors Information Version history V1 Version 1 09 November 2025 Copyright This work is licensed under a Non Exclusive No Reuse License. Keywords direct bandgap photocatalyst photovoltaic thermodynamic property Authors Affiliations Md. Zuel Rana 0000-0002-7592-4270 [email protected] European University of Bangladesh View all articles by this author Md. Saiful Islam Green University of Bangladesh View all articles by this author Jahid Hasan European University of Bangladesh View all articles by this author Abdul Barik European University of Bangladesh View all articles by this author Mahamud Hasan Reedoy European University of Bangladesh View all articles by this author Md. Hazrat Ali European University of Bangladesh View all articles by this author Afroza Khatun European University of Bangladesh View all articles by this author Md. Abde Mannaf Northern University Bangladesh View all articles by this author M. S. Alam University of Chittagong View all articles by this author Metrics & Citations Metrics Article Usage 222 views 102 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Md. Zuel Rana, Md. Saiful Islam, Jahid Hasan, et al. First-principles study of structural, mechanical, electronic, thermodynamical and optical properties of XGaO2 (X=Rb and Cs): Unlocking its green energy potential. Authorea . 09 November 2025. DOI: https://doi.org/10.22541/au.176267892.25381829/v1 If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download. 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