Density-functional quantum analysis of optoelectronic, elastic, thermodynamic and hydrogen storage properties of AMgH3 (A= be, ca) perovskite-type hydrides: Prospects for clean energy hydrogen-storage fuel and optoelectronic applications

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 60, С. 212 - 228

Опубликована: Фев. 19, 2024

Язык: Английский

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Evaluation of Structural, Electronic, Optical and Mechanical Properties of Na-based Oxide‐Perovskites NaXO3 (X = Co, Be, Ba): A DFT study

Materials Today Communications, Год журнала: 2024, Номер 39, С. 108908 - 108908

Опубликована: Апрель 16, 2024

Язык: Английский

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Exploration of Na-based NaXO3 (X = Ge, Si) oxide-perovskites: A density functional theory study

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1240, С. 114842 - 114842

Опубликована: Сен. 1, 2024

Язык: Английский

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Computational investigations of structural, electronic, and optical properties of (Mg, Li, Fe)-doped CsSnCl3 for optoelectronic applications: By first principles

Computational Condensed Matter, Год журнала: 2025, Номер unknown, С. e01011 - e01011

Опубликована: Янв. 1, 2025

Язык: Английский

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Molecular dynamic study of perovskite with improved thermal and mechanical stability for solar cells application: Calculation the final strength of the modeled atomic structures and the Young's modulus

Engineering Analysis with Boundary Elements, Год журнала: 2023, Номер 156, С. 1 - 7

Опубликована: Авг. 5, 2023

Язык: Английский

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Synthesis, Crystal Structure, and Theoretical Screening of Solvatochromism and Light-Harvesting Performance of Hexamine V-Substituted Lindqvist-Based Photosensitizer for Photovoltaic Solar Cells

ACS Omega, Год журнала: 2024, Номер 9(36), С. 38066 - 38079

Опубликована: Авг. 28, 2024

In this paper, we employ density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches to predict the solvatochromism light-harvesting properties of a newly synthesized hybrid hexamine (

Язык: Английский

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