DFT Insight into Structural, Electronic, Optical and Thermoelectric Properties of Eco-Friendly Double Perovskites Rb2GeSnX6 (X = Cl, Br) for Green Energy …

MA Ali, AA Alothman, M Mushab, A Khan… - Journal of Inorganic and …, 2023 - Springer
Halide double perovskites in the form of A2BIBIIIX6 present a rich compositional space that
holds promise for discovering novel materials possessing intriguing properties applicable in …

Lead-free double perovskites Rb2TlSbX6 (X= Cl, Br, and I) as an emerging aspirant for solar cells and green energy applications

A Ayyaz, S Saidi, ND Alkhaldi, G Murtaza, N Sfina… - Solar Energy, 2024 - Elsevier
This study utilized the WIEN2k simulation program to examine the structural, mechanical,
thermodynamic, optoelectronic, and thermoelectric characteristics of lead-free double …

Exploring physical characteristics of double perovskites Na2CuAsX6 (X= F, Cl, Br, and I) for solar energy harvesting and wasted heat recovery applications

A Ayyaz, S Saidi, HI Ali, AK Alqorashi, I Kebaili… - Materials Science and …, 2024 - Elsevier
The current research is intended to investigate the physical properties of the Na 2 CuAsX 6
(X= F, Cl, Br, and I) double perovskites using the density functional theory (DFT) framework …

Exploration of lead-free novel double perovskite halides Na2TlBiX6 (X= Cl, Br, I) for flexible memory devices: Using DFT approach

IA Shah, M Imran, F Hussain, U Rasheed… - Materials Chemistry and …, 2024 - Elsevier
Flexible resistive switching random access memory (RRAM) devices have drawn significant
attention due to their low power consumption, high speed and simple structure. Halide …

Lead-free perovskites TlGeClxBr3-x (x= 0, 1, 2, 3) as promising materials for solar cell application: a DFT study

RK **ak, AZ Johannes, NUJ Hauwali… - Journal of Physics …, 2023 - iopscience.iop.org
This study investigates the structural parameters and the electronic properties of cubic
TlGeCl x Br 3-x (x= 0, 1, 2, 3) lead-free perovskites to evaluate their potential as absorbers in …

DFT study of structural, elastic and optoelectronic characteristics of novel Rb2CaSnX6 (X = Cl, I) double halide perovskites for optoelectronic applications

SA Khattak, SM Wabaidur, AA Alothman… - Optical and Quantum …, 2024 - Springer
We evaluate the structural, optoelectronic, and mechanical characteristics of the novel
Rb2CaSnCl6 and Rb2CaSnI6 through density functional theory within the WIEN2K …

[HTML][HTML] Crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs2MCl6 (M= Se, Sn, Te and Ti) cubic double perovskites

K Bouferrache, MA Ghebouli, B Ghebouli, MA Habila… - Results in Physics, 2024 - Elsevier
The crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs
2 MCl 6 (M= Se, Sn, Te and Ti) cubic double perovskites are studied within GGA, GGA-mBJ …

Investigation of Promising Lead-Free Double Perovskites Rb2TlBiZ6 (Z=Cl, Br, and I) as Sustainable Alternatives for Photovoltaic and Wasted Heat Conversion …

A Ayyaz, G Murtaza, S Alotaibi, S Ali… - Journal of Inorganic and …, 2024 - Springer
Halide-based lead-free double perovskites (DPs) have garnered significant attention in
recent times due to their applicability for optoelectronic and solar energy systems. This study …

Structural stability, optoelectronic, thermoelectric, and elastic characteristics of X2ScBiO6 (X= Mg, Ca, and Ba) double perovskites for energy harvesting: First …

G Murtaza, A Ayyaz, MB Shakir, M Touqir… - Materials Science in …, 2025 - Elsevier
Double perovskites have emerged as a potential new material for optoelectronic and
thermoelectric applications. We explored structural, electronic, optical, thermoelectric, and …

First-principles study of structural, mechanical, optoelectronic and thermoelectric properties of lead-free Cs2BSnX6 (B = Mg, Cu; X = Cl, Br, I) for photo …

IA Shah, M Imran, F Hussain, U Rasheed… - Optical and Quantum …, 2024 - Springer
Currently, halide perovskites with exceptional properties are the most suitable candidates for
RRAM devices. In the present study, a comprehensive investigation of structural …