A first-principles study of dynamically stable non-toxic photovoltaic Mg3PX3 (X = Cl and Br) compounds DOI Creative Commons

Md. Bayjid Hossain Parosh,

Md Saiduzzaman, Jahirul Islam

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(13), P. 10085 - 10105

Published: Jan. 1, 2025

Inorganic, non-toxic halide perovskites have emerged as photovoltaic field breakthroughs because of their outstanding physical properties, which make them viable for sustainable energy systems.

Language: Английский

Unveiling the essential physical properties of indium-based thermodynamically stable delafossites XInO2 (X = Na, K) as an energy harvesting material: a systematic first-principles study DOI
Muhammad Jawad, Amin Ur Rahman, Shafaat Hussain Mirza

et al.

Chemical Papers, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 7, 2025

Language: Английский

Citations

1
First-Principles Study on the Multifunctional Properties of A2ZrTiO6 (A = Mg, Ca, Sr, Ba) Double Perovskite Materials for Energy Applications DOI

Khushboo Rawat,

Amit Soni, Jagrati Sahariya

et al.

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

Published: Jan. 22, 2025

Language: Английский

Citations

0
Comprehensive First-Principle Investigation of Sodium Protactinium Oxide (NaPaO3): Unraveling Structural, Electrical, Mechanical, and Thermodynamic Properties under Hydrostatic Pressure DOI Creative Commons

Md Hossen,

Istiak Ahmed Ovi, Md. Nazir Hossen

et al.

Physics Open, Journal Year: 2025, Volume and Issue: unknown, P. 100254 - 100254

Published: Jan. 1, 2025

Language: Английский

Citations

0
High-pressure polyhedral interaction in CsSnI3 DOI

Yuan Cao,

Jie Wei,

Xiaogeng Huo

et al.

Applied Physics Letters, Journal Year: 2025, Volume and Issue: 126(12)

Published: March 1, 2025

In recent years, metal halide perovskites have attracted great interest in various applications because of their excellent properties. Here, we find pressure-induced transformations edge-sharing Sn−I polyhedra to face-sharing and subsequently quasi-two-dimensional layer Sn–I CsSnI3 semiconductor phases at 5.4 40 GPa. Our first-principles density functional theory calculations uncover that the phase transformation is due variation Sn atomic coordination accompanied by polyhedral distortion. Both are indirect bandgap, which smaller than atmospheric phase. Further show intrapolyhedral Sn−Sn hybridization interpolyhedral I–I coupling lead These findings will provide valuable insights into high pressures.

Language: Английский

Citations

0
A first-principles study of dynamically stable non-toxic photovoltaic Mg3PX3 (X = Cl and Br) compounds DOI Creative Commons

Md. Bayjid Hossain Parosh,

Md Saiduzzaman, Jahirul Islam

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(13), P. 10085 - 10105

Published: Jan. 1, 2025

Inorganic, non-toxic halide perovskites have emerged as photovoltaic field breakthroughs because of their outstanding physical properties, which make them viable for sustainable energy systems.

Language: Английский

Citations

0