Tuning of the electronic bandgap of lead-free double perovskites K2AgBiX6 (X= Cl, Br) for solar cells applications and their thermoelectric characteristics

MW Iqbal, M Manzoor, NA Noor, I Rehman… - Solar Energy, 2022 - Elsevier
Lead-free double-perovskites (DPs) K 2 AgBiX 6 (X= Cl, Br) has been executed as well as
examined by ab-initio computations for solar cell energy sources. Improved and latest Becke …

[HTML][HTML] Analysis of direct band gap A2ScInI6 (A= Rb, Cs) double perovskite halides using DFT approach for renewable energy devices

NA Noor, MW Iqbal, T Zelai, A Mahmood… - Journal of materials …, 2021 - Elsevier
Double perovskite halides are probable renewable energy generation materials that are
believed to fulfill the requirements for solving energy scarcity problems. Therefore …

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 **ak… - 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 …

Physical properties of lead-free double perovskites A2SnI6 (A= Cs, Rb) using ab-initio calculations for solar cell applications

M Huma, M Rashid, Q Mahmood, E Algrafy… - Materials Science in …, 2021 - Elsevier
The study of physical characteristics of lead-free double perovskites A2SnI6 (A= Cs, Rb) are
investigated via density functional theory. The mechanical conductions are satisfied by Born …

First-principles study on the structural, elastic, electronic and optical properties of lead-free double perovskites Cs2CuBiX6 (XI, Br, Cl)

DY Hu, XH Zhao, TY Tang, LM Lu, L Li, LK Gao… - Materials Today …, 2021 - Elsevier
In this paper, the structural, elastic, electronic and optical properties of lead-free double
perovskites Cs 2 CuBiX 6 (Xdouble bondI, Br, Cl) were studied by using first-principles …

Insights on structural, elastic, electronic and optical properties of double-perovskite halides Rb2CuBiX6 (X= Br, Cl)

DY Hu, XH Zhao, TY Tang, L Li, YL Tang - Journal of Physics and …, 2022 - Elsevier
In this paper, the structural, elastic, electronic and optical properties of double-perovskite
halides Rb 2 CuBiX 6 are studied using first-principles calculations based on density …

[HTML][HTML] Exploring the structural, electronic and optical properties of vacancy-ordered double perovskites Cs2TlAsX6 (X= I, Br, Cl) based on first-principles

DY Hu, XH Zhao, TY Tang, LM Lu, L Li, LK Gao… - Physics Letters A, 2022 - Elsevier
In this work, we have been systematically studied the structural stability, electronic and
optical properties of Cs 2 TlAsX 6 (X= I, Br, Cl) by adopting first-principles calculations based …

Optoelectronic and thermoelectric characteristics of halide based double perovskites K2YAgX6 (X= Br, I) for energy storage applications

GM Mustafa, A Slam, S Saba, NA Noor, MW Iqbal… - Polyhedron, 2023 - Elsevier
The halide based double perovskites K 2 YAgBr 6 and K 2 YAgI 6 have been extensively
investigated for their optoelectronic properties using the full-potential linearized augmented …

Systematic study of optoelectronic and transport properties of cesium lead halide (Cs2PbX6; X= Cl, Br, I) double perovskites for solar cell applications

M Hussain, M Rashid, A Ali, MF Bhopal, AS Bhatti - Ceramics International, 2020 - Elsevier
A systematic density functional theory investigation of Cs 2 PbX 6 (X= Cl, Br, I) double
perovskites is presented. The lattice constants are computed after structure optimization and …

Theoretical exploration of mechanical, electronic structure and optical properties of aluminium based double halide perovskite

TY Tang, XH Zhao, DY Hu, QQ Liang, XN Wei… - RSC advances, 2022 - pubs.rsc.org
The mechanical, electronic structure and optical properties of aluminium based double
halide perovskite were calculated by density functional theory. The formation energy and …