A DFT Based Screening of the Electronic, Structural, Transport, Thermodynamic, and Optical Features of Potassium‐based K2InAsCl6 Double Perovskites for Renewable Energies DOI Open Access

Quratul Ain,

Junaid Munir, Hudabia Murtaza

et al.

Crystal Research and Technology, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 31, 2024

Abstract Nowadays, double perovskite materials are playing an exceptional role in the field of optoelectronics, spintronics, and photovoltaics as they exhibit outstanding characteristics. In present work, a comprehensive examination mechanical, electrical, optical, thermal, structural characteristics K 2 InAsCl 6 complex is conducted by using density functional theory via Wien2k software. The exhibits structural, thermodynamic, mechanical stability which evaluated through several parameters. possess direct band gap 0.5 eV also endorsed total states (DOS). ductile character longitudinal waves found to be predominate over transverse waves. Furthermore, optical analysis indicates that material's intricate electrical configuration suitable for significant activity across visible spectrum. versatility well‐proven its robust thermal properties. It excellent ZT value (0.92) at room temperature confirms potential green energy applications.

Language: Английский

First-Principles Calculations to Investigate Magnetic, Electronic, and Thermoelectric Response of Europium-Based Half Metallic Ternary Zintl Compounds EuMg2X2 (X=Sb and Bi) DOI

Uzma Hameed,

Hayat Ullah,

Saira Abbas

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: unknown, P. 112519 - 112519

Published: Dec. 1, 2024

Language: Английский

Citations

4
DFT study of the novel double perovskite Sr2PrRuO6: structural, electronic, optical, magnetic, and thermoelectric properties DOI

Fatima Zohra Zoulikha Bellahcene,

Kaddour Bencherif, F. Chiker

et al.

The European Physical Journal B, Journal Year: 2025, Volume and Issue: 98(3)

Published: March 1, 2025

Language: Английский

Citations

0
Magneto-electronic and optoelectronic attributes of half-Heusler VXPt (X = Br, Se) alloys: A first-principles study DOI

Faiza Firdous,

Saif M. H. Qaid, Abdullah S. Aldwayyan

et al.

Journal of Magnetism and Magnetic Materials, Journal Year: 2024, Volume and Issue: unknown, P. 172611 - 172611

Published: Oct. 1, 2024

Language: Английский

Citations

1
A DFT Based Screening of the Electronic, Structural, Transport, Thermodynamic, and Optical Features of Potassium‐based K2InAsCl6 Double Perovskites for Renewable Energies DOI Open Access

Quratul Ain,

Junaid Munir, Hudabia Murtaza

et al.

Crystal Research and Technology, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 31, 2024

Abstract Nowadays, double perovskite materials are playing an exceptional role in the field of optoelectronics, spintronics, and photovoltaics as they exhibit outstanding characteristics. In present work, a comprehensive examination mechanical, electrical, optical, thermal, structural characteristics K 2 InAsCl 6 complex is conducted by using density functional theory via Wien2k software. The exhibits structural, thermodynamic, mechanical stability which evaluated through several parameters. possess direct band gap 0.5 eV also endorsed total states (DOS). ductile character longitudinal waves found to be predominate over transverse waves. Furthermore, optical analysis indicates that material's intricate electrical configuration suitable for significant activity across visible spectrum. versatility well‐proven its robust thermal properties. It excellent ZT value (0.92) at room temperature confirms potential green energy applications.

Language: Английский

Citations

0