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

Baya Toumi,

Ernest C. Agwamba

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 9(36), P. 38066 - 38079

Published: Aug. 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 (

Language: Английский

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 DOI
Zeesham Abbas,

Zeeshan Zafar,

Hafiz Hamid Raza

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 60, P. 212 - 228

Published: Feb. 19, 2024

Language: Английский

Citations

27
Evaluation of Structural, Electronic, Optical and Mechanical Properties of Na-based Oxide‐Perovskites NaXO3 (X = Co, Be, Ba): A DFT study DOI

Ruyhan,

Muhammad Usman, Nazia Bibi

et al.

Materials Today Communications, Journal Year: 2024, Volume and Issue: 39, P. 108908 - 108908

Published: April 16, 2024

Language: Английский

Citations

10
Computational investigations of structural, electronic, and optical properties of (Mg, Li, Fe)-doped CsSnCl3 for optoelectronic applications: By first principles DOI

Rana Bilal Ahmad,

Abdul Waheed Anwar,

Imtiaz Ahmed

et al.

Computational Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. e01011 - e01011

Published: Jan. 1, 2025

Language: Английский

Citations

0
Exploration of Na-based NaXO3 (X = Ge, Si) oxide-perovskites: A density functional theory study DOI
Nazia Bibi, Muhammad Usman,

Ruyhan

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1240, P. 114842 - 114842

Published: Sept. 1, 2024

Language: Английский

Citations

3
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 DOI
Mohammad Omidi,

Zahra Karimi,

Shirin Rahmani

et al.

Engineering Analysis with Boundary Elements, Journal Year: 2023, Volume and Issue: 156, P. 1 - 7

Published: Aug. 5, 2023

Language: Английский

Citations

2
Synthesis, Crystal Structure, and Theoretical Screening of Solvatochromism and Light-Harvesting Performance of Hexamine V-Substituted Lindqvist-Based Photosensitizer for Photovoltaic Solar Cells DOI Creative Commons
Ahlem Maalaoui,

Baya Toumi,

Ernest C. Agwamba

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 9(36), P. 38066 - 38079

Published: Aug. 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 (

Language: Английский

Citations

0