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

и другие.

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Окт. 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.

Язык: Английский

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

и другие.

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 94, С. 1084 - 1093

Опубликована: Ноя. 16, 2024

Язык: Английский

Процитировано

7
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

и другие.

RSC Advances, Год журнала: 2024, Номер 14(47), С. 34679 - 34689

Опубликована: Янв. 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.

Язык: Английский

Процитировано

5
A DFT-based determination of the physical attributes of Cs2InBiF6 fluoroperovskite by using multiple potentials DOI
Hudabia Murtaza,

Quratul Ain,

Ahmed S. Jbara

и другие.

Optical and Quantum Electronics, Год журнала: 2024, Номер 56(9)

Опубликована: Авг. 24, 2024

Язык: Английский

Процитировано

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

и другие.

Journal of Physics and Chemistry of Solids, Год журнала: 2024, Номер 193, С. 112187 - 112187

Опубликована: Июль 11, 2024

Язык: Английский

Процитировано

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

и другие.

Journal of Rare Earths, Год журнала: 2024, Номер unknown

Опубликована: Окт. 1, 2024

Язык: Английский

Процитировано

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

Quratul Ain

и другие.

Materials Science and Engineering B, Год журнала: 2024, Номер 308, С. 117547 - 117547

Опубликована: Июль 16, 2024

Язык: Английский

Процитировано

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

и другие.

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Окт. 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.

Язык: Английский

Процитировано

1