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

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: Muhammad Hasnain Jameel, Alaa Nihad Tuama, Salim Oudah Mezan, Basheer A. Abdulkhudher, Aqeela Yasin, Mohd Zul Hilmi Bin Mayzan, Muhammad Sufi bin Roslan, Karrar Mahdi Badi, Laith H. Alzubaidi
Format: Article
Language:English
Published: Elsevier 2025-03-01
Series:Results in Engineering
Subjects:
Sn4O₇ and Si4O₉ oxides
Electronic properties
Bandgap engineering
Photocatalytic solar cell applications
Online Access:http://www.sciencedirect.com/science/article/pii/S2590123024019686
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