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

и другие.

Crystal Research and Technology, Год журнала: 2024, Номер unknown

Опубликована: Дек. 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.

Язык: 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

и другие.

Journal of Physics and Chemistry of Solids, Год журнала: 2024, Номер unknown, С. 112519 - 112519

Опубликована: Дек. 1, 2024

Язык: Английский

Процитировано

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

и другие.

The European Physical Journal B, Год журнала: 2025, Номер 98(3)

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

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

и другие.

Journal of Magnetism and Magnetic Materials, Год журнала: 2024, Номер unknown, С. 172611 - 172611

Опубликована: Окт. 1, 2024

Язык: Английский

Процитировано

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

и другие.

Crystal Research and Technology, Год журнала: 2024, Номер unknown

Опубликована: Дек. 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.

Язык: Английский

Процитировано

1