A DFT investigation of lead-free TlSnX 3 (X= Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

RK Pingak, S Bouhmaidi, A Harbi, L Setti, F Nitti… - RSC …, 2023 - pubs.rsc.org
In the present study, the Density Functional Theory (DFT) was employed to computationally
investigate the potential application of newly developed lead-free perovskites with the …

Unraveling lead-free Fr-based perovskites FrQCl3 (Q= Ca, Sr) and their pressure induced physical properties: DFT analysis for advancing optoelectronic performance

A Hosen, MA Hossain, MS Abu-Jafar, RK Pingak… - Journal of Physics and …, 2024 - Elsevier
A comprehensive study of structural, electronic, elastic, and optical properties of the cubic
FrQCl 3 (Q= Ca, Sr) perovskite under pressure 0− 105 GPa has been considered …

Pressure-driven modification of optoelectronic features of ACaCl3 (A= Cs, Tl) for device applications

TI Asif, M Saiduzzaman, KM Hossain, IK Shuvo… - Heliyon, 2024 - cell.com
Intending to advance the use of halide-perovskites in technological applications, in this
research, we investigate the structural, electronic, optical, and mechanical behavior of metal …

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 …

First-principles calculations to investigate structural, elastic, mechanical, electronic and optical characteristics of RbSrX3 (X= Cl, Br)

M Ahmed, A Bakar, A Quader, RA Ahmad, SM Ramay - Chemical Physics, 2024 - Elsevier
The inorganic cubic perovskites RbSr Cl 3 and RbSr Br 3 have been studied for structural,
phonon, elastic, mechanical, electronic and optical properties using first principles …

Exploring the structural, mechanical, electronic, thermodynamic and thermoelectric properties of caesium based ABX 3 perovskite CsOsX 3 (X: Cl, Br)

S Gautam, DC Gupta - RSC advances, 2024 - pubs.rsc.org
Here, we have investigated properties of caesium based halide perovskites with the help of
density functional theory. We employed the generalized gradient approximation (GGA) …

The incorporation of Cs and K into the crystal structure of Rb2SnBr6 double perovskite: A DFT perspective

RK Pingak, A Harbi, F Nitti, S Bouhmaidi… - Materials Science in …, 2025 - Elsevier
This study aims to investigate the effects of incorporating cesium (Cs) and potassium (K) into
the crystal structure of Rb 2 SnBr 6. The structural, mechanical, and optoelectronic features …

First principles study to investigate structural, optical properties and bandgap engineering of XSnI3(X=Rb, K, Tl, Cs) materials for solar cell applications

MH Jameel, AN Tuama, A Yasin… - Journal of Sol-Gel …, 2024 - Springer
Abstract The PBE-GGA (Perdew Burke-Ernzerhof Generalized Gradient Approximation) for
the exchange-correlation potentials, based on first-principles density functional theory (DFT) …

Study of excitonic effects, 3D-elastic, optoelectronic and thermoelectric properties of new inorganic double perovskites CsKAgSbX6 (X = Cl, Br) for solar cell …

A Harbi, A Aziz, RK Pingak, Y Toual… - Journal of Materials …, 2024 - Springer
Novel halide double perovskites CsKAgSbX6 (X= Cl, Br) have been theoretically
investigated in the current study to determine their optoelectronic, elastic, and thermoelectric …

The electronic structure, electronic charge density, optical and thermoelectric properties of Mo and Rh based triple perovskite semiconductors Ba3CaNb2O9 for low …

B Hassan, M Irfan, M Aslam, E Buntov - Optical and Quantum Electronics, 2024 - Springer
To improve the performance of materials, we employ first-principles techniques based on
density functional theory (DFT) implemented in the Wien 2k code to study perovskites …