New semiconducting K2MgSiH6 (H = Cl & Br) halides have been investigated via DFT approach; their mechanical, optical, and structural properties were studied in detail DOI Creative Commons
Javed Iqbal, Habib Ullah, Mohammad Khishe

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 11, 2024

Researchers are now avoiding perovskite materials containing lead due to their toxicity and instability in open air heat. In this study, our research group worked on potassium-based K2MgSiCl6 & K2MgSiBr6 compounds thoroughly investigated these materials' basic behaviours. Goldschmidt formation energy results certify the structure thermodynamic stabilities of studied compounds. The band gaps noted for perovskites were 2.42 eV 1.88 eV, respectively. After mechanical observations compounds, it became apparent that both own brittle anisotropic nature. Based tendency absorb electromagnetic radiations ultra-violet visible range, enables suitable detectors, solar cells, many other optoelectronic devices. material showed first response range acquired optical conductivity value 1219 (Ω.cm)-1; however, its a bit higher energetic photons than material, but was (i.e., 1270 (Ω.cm)-1) range.

Language: Английский

A spin-polarized analysis of the half-metallicity, mechanical, structural and optoelectronic attributes of full-Heusler XVCo2 (X = B and P) alloys DOI Creative Commons

Faiza Firdous,

Quratul Ain,

Shams A.M. Issa

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(47), P. 34679 - 34689

Published: Jan. 1, 2024

The structural, electromagnetic, mechanical, and optical characteristics are determined through first-principles calculations. computed properties reveal the potential of BVCo 2 PVCo spintronics optoelectronic devices.

Language: Английский

Citations

8
A precise prediction for the hydrogen storage ability of perovskite XPH3 (X=Li, Na, K) hydrides: First-principles study DOI
Hudabia Murtaza,

Quratul Ain,

Shams A.M. Issa

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 94, P. 1084 - 1093

Published: Nov. 16, 2024

Language: Английский

Citations

8
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
Spin-polarized scrutiny on structural, elastic, thermodynamic, magneto-electronic, and optical attributes of rare-earth based Eu2XWO6 (X=Mg, Zn) double perovskites for spintronic and optoelectronics DOI
Hudabia Murtaza, Junaid Munir,

Quratul Ain

et al.

Journal of Rare Earths, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 1, 2024

Language: Английский

Citations

3
The effect of compressional strain on the physical attributes of Rb3TlCl6 double perovskites: First-principles predictions DOI
Hudabia Murtaza, Junaid Munir,

Quratul Ain

et al.

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 308, P. 117547 - 117547

Published: July 16, 2024

Language: Английский

Citations

2
New semiconducting K2MgSiH6 (H = Cl & Br) halides have been investigated via DFT approach; their mechanical, optical, and structural properties were studied in detail DOI Creative Commons
Javed Iqbal, Habib Ullah, Mohammad Khishe

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 11, 2024

Researchers are now avoiding perovskite materials containing lead due to their toxicity and instability in open air heat. In this study, our research group worked on potassium-based K2MgSiCl6 & K2MgSiBr6 compounds thoroughly investigated these materials' basic behaviours. Goldschmidt formation energy results certify the structure thermodynamic stabilities of studied compounds. The band gaps noted for perovskites were 2.42 eV 1.88 eV, respectively. After mechanical observations compounds, it became apparent that both own brittle anisotropic nature. Based tendency absorb electromagnetic radiations ultra-violet visible range, enables suitable detectors, solar cells, many other optoelectronic devices. material showed first response range acquired optical conductivity value 1219 (Ω.cm)-1; however, its a bit higher energetic photons than material, but was (i.e., 1270 (Ω.cm)-1) range.

Language: Английский

Citations

1