A comparative DFT study to investigate structural, electronic, and optical properties and bandgap engineering of 2D XSn4O7(X=Ba, Ca) and XSi4O9(X=Ba, Ca) materials for photocatalytic and solar cell applications

This comparison study is based on Density Functional Theory (DFT) to investigate the structural, electrical, and optical properties of two-dimensional XSn4O7(X=Ba, Ca) and XSi4O9(X = Ba, Ca) materials. First-principles analysis using the PBE-GGA (Perdew Burke-Ernzerhof Generalized Gradient Approxima...

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Bibliographic Details

Main Authors:	Jameel, Muhammad Hasnain, Tuama, Alaa Nihad, Mezan, Salim Oudah, A. Abdulkhudher, Basheer, Yasin, Aqeela, Mayzan, Mohd Zul Hilmi, Roslan, Muhammad Sufi, Mahdi Badi, Karrar, H. Alzubaidi, Laith
Format:	Article
Language:	en
Published:	elsevier 2025
Subjects:	QC Physics
Online Access:	http://eprints.uthm.edu.my/12666/1/J19290_be3d02608607fefa865407b24e817fca.pdf http://eprints.uthm.edu.my/12666/ https://doi.org/10.1016/j.rineng.2024.103725
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