DFT calculations on physical properties of the lead-free halide-based double perovskite compound Cs2CdZnCl6
1
Département de physique, École Normale Supérieure de Bou Saâda, Bou Saâda, 28001, Algeria
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3
Palestinian Ministry of Education and Higher Education, Nablus, Palestine
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Département des Sciences de la Matière, Faculté des Sciences et de la Technologie, Université Ahmed Ben Yahia El-Wancharisi Tissemsilt, Tissemsilt, 38000, Algeria
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5
Laboratoire d’Etudes Physique des Matériaux (LEPM), Université des Sciences et de Technologies USTO-MB, El M'Naouar Oran, 31000, Algeria
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Publication type: Journal Article
Publication date: 2023-09-01
scimago Q2
wos Q3
SJR: 0.446
CiteScore: 4.3
Impact factor: 2.4
ISSN: 00381098, 18792766
Materials Chemistry
General Chemistry
Condensed Matter Physics
Abstract
Lead-free halide double perovskite materials have recently attracted considerable interest from the scientific community due to their vast potential in optoelectronic applications without toxicity issues. Herein, we report a new lead-free halide double perovskite, namely Cs2CdZnCl6, based on DFT calculations. We found that Cs2CdZnCl6 is mechanically stable in the cubic nonmagnetic phase. The Electronic band structure calculations revealed that this compound exhibits a direct semiconductor band gap of 1.43 eV. The dielectric function ε, reflectivity R, refractive index n, absorption coefficient α, and optical conductivity σ are analyzed up to 13.0 eV. Furthermore, it is found that the studied compound has a significant photoresponse in the ultraviolet light region. Finally, the findings suggest that Cs2CdZnCl6 is a promising material for optoelectronic applications.
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107
Total citations:
107
Citations from 2024:
102
(95.33%)
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Caid M. et al. DFT calculations on physical properties of the lead-free halide-based double perovskite compound Cs2CdZnCl6 // Solid State Communications. 2023. Vol. 369. p. 115216.
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Caid M., Rached D., Al-Qaisi S., Rached Y., Rached H. DFT calculations on physical properties of the lead-free halide-based double perovskite compound Cs2CdZnCl6 // Solid State Communications. 2023. Vol. 369. p. 115216.
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TY - JOUR
DO - 10.1016/j.ssc.2023.115216
UR - https://doi.org/10.1016/j.ssc.2023.115216
TI - DFT calculations on physical properties of the lead-free halide-based double perovskite compound Cs2CdZnCl6
T2 - Solid State Communications
AU - Caid, Messaoud
AU - Rached, D.
AU - Al-Qaisi, Samah
AU - Rached, Y
AU - Rached, H.
PY - 2023
DA - 2023/09/01
PB - Elsevier
SP - 115216
VL - 369
SN - 0038-1098
SN - 1879-2766
ER -
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@article{2023_Caid,
author = {Messaoud Caid and D. Rached and Samah Al-Qaisi and Y Rached and H. Rached},
title = {DFT calculations on physical properties of the lead-free halide-based double perovskite compound Cs2CdZnCl6},
journal = {Solid State Communications},
year = {2023},
volume = {369},
publisher = {Elsevier},
month = {sep},
url = {https://doi.org/10.1016/j.ssc.2023.115216},
pages = {115216},
doi = {10.1016/j.ssc.2023.115216}
}
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