The Ferromagnetic Character, Mechanical and Optoelectronic Attributes of Rubidium-Based Rb2NaMoX6 (X = Br, I) Double Perovskites: Spin-Polarized Computations DOI

Inamul Mursaleen,

Junaid Munir,

Quratul Ain

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: July 14, 2024

Language: Английский

First-principles analysis to assess the solar water splitting and hydrogen storage capabilities of Cs2XGaH6 (X= Al, Na) DOI
Hudabia Murtaza,

Quratul Ain,

Junaid Munir

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 83, P. 124 - 132

Published: Aug. 10, 2024

Language: Английский

Citations

10
Investigations of the structural, mechanical and optoelectronic attributes of Rb2BB'Tl I6 ( B'= As, Ga) double perovskites for photovoltaics DOI Creative Commons
Muhammad Kamran Jamil,

Quratul Ain,

Junaid Munir

et al.

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: Feb. 1, 2024

Abstract Double perovskites based on rubidium have demonstrated potential for obtaining high solar cell power conversion efficiencies. Their distinct crystal structure and electrical characteristics influence these materials' as effective light absorbers. In this present manuscript, a detailed scrutiny of the physical aspects halide Rb 2 TlAsI 6 TlGaI is presented using density functional theory framework implanted in Wien2K code using. Modified Becke Johnson employed to treat exchange-correlation effects. A computed tolerance factor, octahedral tilting, formation energy ensure structural thermodynamic stability given structures. Three independent elastic constants mechanical properties were Thomas Charpin method. Ductile nature brittle revealed from attributes. Electronic direct bandgap (1.09 eV) an indirect (1.2 . Optical indicate polarization absorption incident light, which suitable photovoltaic applications visible spectrum.

Language: Английский

Citations

9
A DFT approach to correlate the physical characteristics of novel chalcopyrites ASbN2(A = Li, Na) for green technology DOI Creative Commons
Junaid Munir, Saif M. H. Qaid, Masood Yousaf

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(8), P. 5617 - 5626

Published: Jan. 1, 2024

Semiconductor chalcopyrite compounds have been a subject of research interest due to their diverse range physical properties that captured the attention scientists. In this ongoing research, we examined characteristics LiSbN

Language: Английский

Citations

9
First-principles screening of XSbF3 (X = Ba and Ra) fluoroperovskites: an insight into structural, optoelectronic and thermal properties DOI
Muhammad Mubashir, Mubashar Ali,

Quratul Ain

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(6), P. 0659b3 - 0659b3

Published: May 2, 2024

Abstract This work presents a computational study of the physical properties such as structural, electronic, optical and thermal XSbF 3 (X = Ba Ra) fluoroperovskites. The calculations were performed using density functional theory (DFT) in conjunction with Quantum Espresso code. stability crystal structure compounds is determined by binding energy ( E mathvariant="normal">b stretchy="false">) computations. values for BaSbF RaSbF are − 19.25 20.04 mathvariant="normal">eV respectively, indicating that both studied stable. optimized lattice constants 5.03 5.06 Å, respectively. evaluation electronic conducted band structure, total states (DOS), partial (PDOS). It observed from PDOS plots p-states Sb F whereas d-states X atoms have major contribution formation structure. Various been computed compared. static value ε 1 0 highlights metallic nature while stands out having highest recorded 2 . maximum n ω 8.46 6.86 respectively their potential photoelectric applications. Furthermore when examining it evident BaSbF3 compound material storage because its higher electron at 2.36 KJ/N.mol lower free −2.55 compared to RaSbF3 compound. On other hand, an efficient catalysis due high ability absorb heat external source, first investigation compounds, which provides valuable insights into sb-based fluroperovskites

Language: Английский

Citations

9
Spin-polarized analysis of the magneto-electronic, mechanical and optical response of double perovskites Cs2XCeI6 (X=Li, Na): A DFT study DOI
Hudabia Murtaza,

Quratul Ain,

Junaid Munir

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 181, P. 108645 - 108645

Published: June 27, 2024

Language: Английский

Citations

9
The quest of novel materials for renewable energy: A DFT approach of tuning the physical attributes of KInX3 (X=F, Cl, Br, I) perovskites DOI

Masoofa Akhtar,

Junaid Munir, Hudabia Murtaza

et al.

Physica B Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. 416937 - 416937

Published: Jan. 1, 2025

Language: Английский

Citations

1
Computational Insights into the Structural and Optical Properties of Ag-Based Halide Double Perovskites DOI Creative Commons
David F. Macías-Pinilla, Francesco Giannici

ACS Applied Materials & Interfaces, Journal Year: 2025, Volume and Issue: unknown

Published: March 25, 2025

Lead-free halide double perovskites (HDP) have attracted enormous attention in recent years due to their low toxicity, excellent stability, tunable optical properties, and extensive range of compositional possibilities they present. In the very broad HDP family, Ag-based materials are particular interest easy synthesis, stability light moisture, interesting especially form nanocrystals. Given large space, theoretical studies play a crucial role providing insights into most promising dopant possible defect interactions guide synthesis explain properties. this review, we discuss works on with an emphasis density functional theory (DFT) calculations. The computational methods tools evaluated, assessing relative strengths limitations ability clarify experimental results. We focus specifically how lattice defects influence structure properties HDP, including thermodynamic band gap tuning, photoluminescence.

Language: Английский

Citations

1
A spin-polarized DFT analysis of the physical attributes of vacancy ordered Rb2TcCl6 double perovskite for optoelectronic and spintronics DOI
Ijaz Ali, Junaid Munir,

Quratul Ain

et al.

Journal of Magnetism and Magnetic Materials, Journal Year: 2024, Volume and Issue: 601, P. 172180 - 172180

Published: May 25, 2024

Language: Английский

Citations

6
A DFT-based determination of the physical attributes of Cs2InBiF6 fluoroperovskite by using multiple potentials DOI
Hudabia Murtaza,

Quratul Ain,

Ahmed S. Jbara

et al.

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(9)

Published: Aug. 24, 2024

Language: Английский

Citations

5
The half-metallicity, thermoelectric and optoelectronic attributes of K2CeB’X6 (B’=Ag, Cu & X=Cl, Br) for spintronics and renewable energies: A spin-polarized DFT study DOI

Inamul Mursaleen,

Junaid Munir,

Quratul Ain

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: 193, P. 112187 - 112187

Published: July 11, 2024

Language: Английский

Citations

4