Effect of bandgap tunability on the physical attributes of potassium-based K2CuBiX6 (X= I, Br, Cl) double perovskites for green technologies

H Murtaza, Q Ain, J Munir, HM Ghaithan… - Inorganic Chemistry …, 2024 - Elsevier
Potassium-based perovskites hold significant potential to revolutionize renewable
technology by enabling more cost-effective and sustainable energy devices. The DFT …

Opto‐electronic and thermophysical characteristics of A2TlAgF6 (A = Rb, Cs) for green technology applications

S Al‐Qaisi, N Iram, S Samah… - Journal of …, 2024 - Wiley Online Library
Lead‐free double perovskites are unique materials for transport and optoelectronic
applications that use clean resources to generate energy. Using first‐principle computations …

DFT-based (HSE06) investigation of band gap engineering: Optoelectronic, mechanical and thermodynamic insights in Cs2AgBiY6 (YBr, I) for photovoltaic …

M Eddekkar, H El-Ouaddi, A Labrag, M Bghour… - Micro and …, 2024 - Elsevier
The study investigates the properties of double perovskites Cs 2 AgBiBr 6 and Cs 2 AgBiI 6,
focusing on their structural, mechanical, dynamic, thermodynamic, and optic properties …

First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics …

N Rahman, M Husain, Y Ahmad… - Optical and Quantum …, 2024 - Springer
Due to their stability, eco-friendly nature, lack of lead, and high performance, double
perovskites are promising materials for solar cells, thermoelectric generators, and …

Exploring novel Ba2MBiO6 (M= Sm, Tb) oxide double perovskites employing DFT

N Sfina, N Rahman, S Belhachi, M Husain… - Journal of Inorganic and …, 2024 - Springer
In the present work, we investigate the structural, elastic, optical, and electronic properties of
Ba 2 MBiO 6 (M= Sm, Tb) oxide double perovskites, using Density Functional Theory within …

Tailoring the structural, elastic, electronic, and optical properties of Cs2ScCuX6 (X= Cl and F) double perovskite compounds via density functional theory (DFT)

G Ayub, N Rahman, M Husain, M Sohail, R Khan… - Journal of Physics and …, 2024 - Elsevier
Double perovskite (DP) structures have attracted considerable interest because of their
possible utilization in optoelectronic and thermoelectric equipment. This study employs the …

First-principles prediction of antimony based XSbF3 (X= Be, Mg, Ca and Sr) fluoroperovskites: An insight into structural, optoelectronic and thermal properties

M Mubashir, Z Bibi, M Ali, M Muzamil, U Afzal… - Physica B: Condensed …, 2024 - Elsevier
First-principles computations have been carried out to explore the structural, optoelectronic
and thermodynamic characteristics of antimony-based fluoroperovskites XSbF 3 (X= Be, Mg …

Tuning the physical properties of inorganic novel perovskite materials Ca3PX3 (X= I, Br and Cl): Density function theory

IKGG Apurba, MR Islam, MS Rahman, MF Rahman… - Heliyon, 2024 - cell.com
In photovoltaic technology, inorganic perovskite solar cells formed from halide have
developed into a noteworthy prospect, primarily attributable to their exceptional efficiency …

DFT analysis of elastic and optoelectronic properties of Cs2NaXCl6 (X= In, La, Sc, Y) double perovskite compounds

S Shakeel, P Song, SH Shah, Z Zada, T Huang… - Materials Chemistry and …, 2024 - Elsevier
This study employs first-principles Density Functional Theory (DFT) to investigate the
structural, electronic, and optical properties of double perovskites Cs 2 NaXCl 6 (X= In, La …

Insight into the physical properties of lead-free Chloroperovskites GaXCl3 (X = Be, Ca) compounds: probed by DFT

Z Khan, SN Khan, M Husain, N Rahman, V Tirth… - Optical and Quantum …, 2024 - Springer
This research employs the FP-LAPW approach within density functional theory to investigate
the structural, optical, electronic, and elastic features of GaXCl3 (X= Be, Ca) …