DFT Investigation of Optoelectronic, Transport, and Elastic Properties of Double Perovskites K2AgTlX6 (X = Cl, Br) for Green Energy Technologies DOI
Ahmad Ayyaz, Ahmad Usman, M. Burhanuz Zaman

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 11, 2024

Language: Английский

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

41
Investigations of the Structural, Mechanical and Optoelectronic Attributes of Rb2TlB′I6 (B′ = As, Ga) Double Perovskites for Photovoltaics DOI
Muhammad Mahadi Abdul Jamil,

Quratul Ain,

Junaid Munir

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: 34(9), P. 3984 - 3994

Published: April 16, 2024

Language: Английский

Citations

19
Comprehensive prediction of lead-free mixed-valence Cs2AgIAuIIIX6 (X = Cl, Br, I) halide double perovskites for high-efficiency photovoltaics DOI
Diwen Liu,

Wenqing Yang,

Ying Luo

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1315, P. 138883 - 138883

Published: June 5, 2024

Language: Английский

Citations

16
DFT aided comparative screening of mechanical, optoelectronic, and transport properties of double perovskites Cs2ScAuX6 (X = Cl, Br, and I) for green energy applications DOI
Ahmad Ayyaz, G. Murtaza, Ahmad Usman

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 165, P. 112527 - 112527

Published: May 10, 2024

Language: Английский

Citations

15
Prediction of X2AuYZ6 (X = Cs, Rb; Z = Cl, Br, I) double halide perovskites for photovoltaic and wasted heat management device applications DOI
S. Mahmud, Md. Mahabub Hossain, M. M. Uddin

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: 196, P. 112298 - 112298

Published: Sept. 1, 2024

Language: Английский

Citations

13
First-principles investigation of pressure-modulated structural, electronic, mechanical, and optical characteristics of Sr3PX3 (X = Cl, Br) for enhanced optoelectronic application DOI

Sheikh Joifullah,

Md. Adil Hossain,

Maruf Al Yeamin

et al.

Optical and Quantum Electronics, Journal Year: 2024, Volume and Issue: 56(9)

Published: Sept. 3, 2024

Language: Английский

Citations

12
Pressure-driven modification of optoelectronic features of ACaCl3 (A = Cs, Tl) for device applications DOI Creative Commons
Tariqul Islam Asif, Md Saiduzzaman, Khandaker Monower Hossain

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(5), P. e26733 - e26733

Published: Feb. 23, 2024

Intending to advance the use of halide-perovskites in technological applications, this research, we investigate structural, electronic, optical, and mechanical behavior metal-halide perovskites ACaCl3 (A = Cs, Tl) through first-principle analysis assess their potential applications. Due applied hydrostatic pressure, interaction between constituent atoms increases, thereby causing lattice parameter decrease. The band structure reveals that gap nature transits from indirect direct at elevated pressure. Moreover, high electronic shows a notable contraction insulator (>5.0 eV) semiconductor region, which makes them promising for charge density map explores ionic covalent characteristics Cs/Tl–Cl Ca–Cl under pressured unpressurized environments. Induced pressure enhances optical conductivity as well absorption moves toward low-energy region (red shift), making advantageous optoelectronic Additionally, study properties ductility anisotropy were found be improved higher pressures than ambient conditions. Overall, will shed light on applications lead-free halide extreme

Language: Английский

Citations

11
A Theoretical Insight into the Physical Characteristics of Double Perovskite Rb2TlInBr6 for Renewable Energy Applications DOI
Saif M. H. Qaid,

Quratul Ain,

Masoofa Akhtar

et al.

Crystal Research and Technology, Journal Year: 2024, Volume and Issue: 59(3)

Published: Feb. 26, 2024

Abstract Metal halide perovskites have gained prominence in optoelectronics recently, thanks to their unique optical and electrical properties, along with adaptable morphologies. The current work reports the electronic, structural, mechanical, optical, thermoelectric traits of Rb 2 TlInBr 6 for very first time. confirmation thermodynamic stability is evidenced by negative value formation energy, while structural established calculating values tolerance factor octahedral tilting. Elastic constants (C ij ) mechanical attributes are evaluated assess perovskites’ ability resist external strains. Electronic band structures computed GGA mBJ potentials depict a semiconducting nature containing indirect bandgap 1.8 2.42 eV, respectively. Optical characteristics ensure that it can be used effectively optoelectronic applications. An insight into characteristic assessed through BoltzTraP code. conductivity ZT reveal utilized green energy devices.

Language: Английский

Citations

10
Density functional theory-based modelling on the physical properties of CsInAgAsX6 (X = Cl, Br) double perovskite for green energy applications DOI
Mumtaz Manzoor, M. Jamil, L.M. Sehgal

et al.

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 111586 - 111586

Published: Jan. 1, 2025

Language: Английский

Citations

1
Computationally Engineered K2TlGaZ6 (Z= Cl, Br and I) Double Perovskites for Eco-Friendly Technological Applications: A DFT Study DOI
Sohail Ahmad, Syed Awais Ahmad,

Syed Hatim Shah

et al.

Materials Today Communications, Journal Year: 2025, Volume and Issue: 44, P. 111940 - 111940

Published: Feb. 17, 2025

Language: Английский

Citations

1