The screening of the potential features of potassium-based K2BGaI6 (B = Tl, Rb) double perovskites for eco-friendly technologies: a first-principles study DOI

Quratul Ain,

Junaid Munir, Hudabia Murtaza

et al.

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(7)

Published: June 6, 2024

Language: Английский

First-principles investigations of the mechanically and thermodynamically stable potassium-based double perovskites K2TlAsX6 (X = Cl, Br) for optoelectronic and renewable applications DOI
Junaid Munir,

Inamul Mursaleen,

Hamid M. Ghaithan

et al.

Materials Science and Engineering B, Journal Year: 2023, Volume and Issue: 298, P. 116830 - 116830

Published: Aug. 30, 2023

Language: Английский

Citations

57
Scrutinize the physical attributes of thermodynamically and elastically stable double perovskite oxides Ba2CdXO6 (X = Mo, U) for optoelectronics, photocatalytic and green technology DOI
Hudabia Murtaza, Junaid Munir, Hamid M. Ghaithan

et al.

Computational Materials Science, Journal Year: 2023, Volume and Issue: 232, P. 112674 - 112674

Published: Nov. 25, 2023

Language: Английский

Citations

56
Effect of bandgap tunability on the physical attributes of potassium-based K2CuBiX6 (X = I, Br, Cl) double perovskites for green technologies DOI
Hudabia Murtaza, Qurat Ul Ain, Junaid Munir

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 162, P. 112206 - 112206

Published: Feb. 14, 2024

Language: Английский

Citations

45
A computational insight into Rb2ASbX6 (A=Tl, Cu & X=I, Cl) double perovskites for energy storage and optoelectronic applications DOI
Saif M. H. Qaid,

Muhammad Jamil,

Junaid Munir

et al.

Physica Scripta, Journal Year: 2023, Volume and Issue: 98(10), P. 105910 - 105910

Published: Aug. 25, 2023

Abstract Double perovskites are considered to be outstanding materials for encountering the energy crises faced by world community. This article comprehensively addresses electronic structure, mechanical, optical and transport attributes of Rb 2 ASbX 6 (A=Tl, Cu & X=I, Cl) double using DFT approach. The structural thermodynamic stability is confirmed with negative formation tolerance factor. An indirect bandgap 1.06 eV CuSbCl a direct 1.12 TlSbI have been found. Mechanical properties analyzed through elastic parameters. absorption found in visible as well ultraviolet regions minimum loss suggesting their possible use optoelectronic applications. thermoelectric ability judged computation ZT values 0.79 Rb 2 mathvariant="normal">CuSbCl 6 0.75 ${{\rm{Rb}}}_{2}{{\rm{TlSbI}}}_{6}$?> mathvariant="normal">TlSbI endorsed potential renewable devices.

Language: Английский

Citations

43
Tuning the thermoelectric and optoelectronic attributes of lead-free novel fluoroperovskites Cs2BB'F6 (B = Rb, In, Na and B'=Ir, As, Rh): A first-principles investigation DOI
Hudabia Murtaza, Qurat Ul Ain, Junaid Munir

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: 190, P. 111934 - 111934

Published: Feb. 20, 2024

Language: Английский

Citations

43
First-principles investigations on the structural, optoelectronic, mechanical and transport properties of new stable lead-free double perovskites Cs2BB′I6 (B = Ag/Rb, B′ = Bi/Ga) halides DOI
Saif M. H. Qaid, Qurat Ul Ain, Hamid M. Ghaithan

et al.

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 301, P. 117176 - 117176

Published: Jan. 19, 2024

Language: Английский

Citations

38
A comprehensive theoretical analysis of the physical attributes of cesium-based Cs2LiTlCl6 double perovskites for eco-friendly technologies DOI
Hudabia Murtaza,

Quratul Ain,

Junaid Munir

et al.

Physica B Condensed Matter, Journal Year: 2024, Volume and Issue: 677, P. 415729 - 415729

Published: Jan. 27, 2024

Language: Английский

Citations

37
Unveiling the mechanical, structural, thermoelectric, and optoelectronic potential of K2NaGaBr6 and K2RbTlBr6 double perovskites for sustainable technologies DOI
Hudabia Murtaza,

Quratul Ain,

Junaid Munir

et al.

Solar Energy, Journal Year: 2024, Volume and Issue: 273, P. 112502 - 112502

Published: April 5, 2024

Language: Английский

Citations

31
A DFT approach to explore the structural, optoelectronic, mechanical, and thermoelectric attributes of lead-free RbInX3 (X = I, Br, Cl) halide perovskites for renewable energy applications DOI
Hudabia Murtaza,

Quratul Ain,

Junaid Munir

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(5), P. 055947 - 055947

Published: March 20, 2024

Abstract Halide perovskites are significant due to their versatility and high performance in optoelectronics green technologies. This paper thoroughly investigates the structural, elastic, optoelectronic transport characteristics of RbInX 3 (X = I, Br, Cl) using density functional theory (DFT) embedded Wein2K. Modified Becke Johnson as an exchange correlation potential is used evaluate physical characteristics. Structural stability achieved with tolerance factor octahedral tilting along optimization curves. A metallic character detected RbInI . However, replacement I Br Cl atoms results indirect band gap 0.9 eV 1.95 at (L-X) symmetry points, respectively. The elastic constants utilized determine parameters that ensure structural perovskites. Cauchy pressure Poisson’s ratio indicate ductile nature all studied phases. thermal behavior evaluated through computation Debye temperature. Furthermore, insight into material’s interaction electromagnetic radiation accessed optical parameters. absorption 1.49 for , 1.65 RbInBr 2.57 RbInCl show light emitting devices. semi-classical Boltzmann employed compute thermoelectric properties, which possess electrical conductivities 3.068 × 10 19 S m –1 1.88 1.76 1200 K, ZT value 0.74 0.73, while exhibit lowest 0.04 K. examined promising renewable energy applications.

Language: Английский

Citations

30
First-Principles Analysis on the Optoelectronic, Structural, Elastic and Transport Characteristics of Novel Fluoroperovskites Cs2TlAgF6 for Green Technology DOI Creative Commons
Hudabia Murtaza,

Quratul Ain,

Junaid Munir

et al.

ECS Journal of Solid State Science and Technology, Journal Year: 2024, Volume and Issue: 13(3), P. 033006 - 033006

Published: March 4, 2024

Cs-based perovskites hold immense significance in the field of green technology due to their unique properties, offering promising avenues for efficient, low-cost devices. In this theoretical work, DFT has been employed extensively scrutinize physical properties double fluoroperovskites Cs 2 TlAgF 6 . The modified Becke Johnson functional was used take exchange-correlation effects into consideration accurately. From calculated value formation energy, volume optimization curve, Goldsmith tolerance factor and octahedral tilting, structural stability is demonstrated. band structure depicts a direct bandgap 2.21 eV, proving its semiconducting nature. This study also assessed mechanical detail, showing ductile character A thorough examination optical characteristics reveals potential application variety photovoltaic devices strong absorption visible region. transport attributes are accessed through large ZT other thermal parameters. With exceptional heat-to-electricity conversion material shows promise applications thermoelectric devices, sustainable way generate electricity from waste heat. larger 0.788 that exhibit sufficient generating energy

Language: Английский

Citations

23