Structural, electronic, magnetic, optical and thermoelectric properties of ferromagnetic double perovskites K2ScCoX6 (X = F, Cl): A first-principles study DOI Creative Commons
Vineet Tirth,

Amina,

Muhammad Kamran

et al.

Case Studies in Thermal Engineering, Journal Year: 2024, Volume and Issue: 64, P. 105433 - 105433

Published: Nov. 6, 2024

Language: Английский

A first-principles investigation of K2AMoI6 (A = Rb, Na) halide double perovskites for sustainable energy applications DOI

Nasarullah,

Mubashir Nazar, Muhammad Sajid

et al.

Journal of Sol-Gel Science and Technology, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 4, 2025

Language: Английский

Citations

2
Exploration of A2BH6(A = K, Rb; B = Ge, Sn) hydrides for hydrogen storage applications: A first principles study DOI

Qi Dai,

Tianyu Tang,

Qi-Qi Liang

et al.

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 92, P. 769 - 778

Published: Oct. 30, 2024

Language: Английский

Citations

9
Strain-dependent structural, electronic, mechanical, optical and thermoelectric properties of Sr3NBr3 perovskites for solar cell applications DOI

Amina,

Naseem Akhter,

Salhah Hamed Alrefaee

et al.

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Halide perovskites are a class of materials with excellent potential for solar cell applications due to their optical and electronic properties.

Language: Английский

Citations

1
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

5
Insights into the Electronic, Mechanical and Thermodynamic properties of pyrochlore oxides A2B2O7: A First-principles Study DOI

Shakeel Shakeel,

Peng Song, Taihong Huang

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2025, Volume and Issue: unknown, P. 112551 - 112551

Published: Jan. 1, 2025

Language: Английский

Citations

0
Doping-induced band gap tuning in Cs2AgBiBrxCl6−x double perovskites for high frequency optoelectronic applications DOI

Shakeel Shakeel,

Peng Song, Taihong Huang

et al.

Materials Science and Engineering B, Journal Year: 2025, Volume and Issue: 313, P. 117957 - 117957

Published: Jan. 5, 2025

Language: Английский

Citations

0
Observation of Extraordinary Vibration Scatterings Induced by Strong Anharmonicity in Lead‐Free Halide Double Perovskites DOI Creative Commons
Wang Guang, Jiongzhi Zheng, Jie Xue

et al.

Advanced Science, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 20, 2025

Abstract Lead‐free halide double perovskites provide a promising solution for the long‐standing issues of lead‐containing perovskites, i.e., toxicity Pb and low stability under ambient conditions high‐intensity illumination. Their light‐to‐electricity or thermal‐to‐electricity conversion is strongly determined by dynamics corresponding lattice vibrations. Here, measurement presented in prototypical lead‐free perovskite(Cs 2 NaInCl 6 ). The quantitative measurements first‐principles calculations show that scatterings among vibrations at room temperature are timescale ≈1 ps, which stems from extraordinarily strong anharmonicity Cs . Further degree each type atom quantitatively characterized single crystal, interatomic forces, demonstrate this synergistically contributed bond hierarchy, tilting NaCl InCl octahedral units, rattling + ions. Consequently, crystalline possesses an ultralow thermal conductivity ≈0.43 W mK −1 temperature, weak dependence T −0.41 These findings uncovered underlying mechanisms behind can largely benefit design optoelectronics thermoelectrics based on perovskites.

Language: Английский

Citations

0
Exploring the lead-free inorganic double perovskites Cs2KMI6 (M = Li, Na) based on high-throughput screening and first principles calculations DOI

Mubeen Jamal,

Mubashir Nazar,

Gamil A.A.M. Al-Hazmi

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114122 - 114122

Published: Feb. 1, 2025

Language: Английский

Citations

0
Computational Exploration of Structural, Elastic, Optoelectronic and Magnetic Properties of A2YHgCl6 (A = Cs, K) Using Enhanced Computational Techniques DOI
Kashif Riaz,

Nidhal Drissi,

Sahar Abdalla

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 18, 2025

Language: Английский

Citations

0
First-principles investigation of optical and thermoelectric properties of Na2InCu(F/Cl)6 double perovskites for energy … DOI
H. Saadi, H. Kerrai, E. M. Jalal

et al.

Vacuum, Journal Year: 2025, Volume and Issue: unknown, P. 114149 - 114149

Published: Feb. 1, 2025

Language: Английский

Citations

0