Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology

Abstract Explorations of stable lead-free perovskites have currently achieved substantial interest to overcome the instability and avoid toxicity related issue faced with the lead-based perovskites. In this study, we have comprehensively studied the stability, nature and origin of electronic, transp...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Muskan Nabi, Dinesh C. Gupta
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/84992ca0b9c54c90b834491ae1d39ea7
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:84992ca0b9c54c90b834491ae1d39ea7
record_format	dspace
spelling	oai:doaj.org-article:84992ca0b9c54c90b834491ae1d39ea72021-12-02T16:06:10ZPotential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology10.1038/s41598-021-92443-12045-2322https://doaj.org/article/84992ca0b9c54c90b834491ae1d39ea72021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-92443-1https://doaj.org/toc/2045-2322Abstract Explorations of stable lead-free perovskites have currently achieved substantial interest to overcome the instability and avoid toxicity related issue faced with the lead-based perovskites. In this study, we have comprehensively studied the stability, nature and origin of electronic, transport and optical properties of inorganic halide double perovskites, which could provide a better understanding of their possible potential applications. The density functional theory is used to investigate the different physical properties of these materials. The stability of these cubic materials is validated by optimizing the structure, tolerance factor, mechanical stability test. The materials are small band gap semiconductors with outshining optoelectronic performance. Due to high optical absorption, high conductivity and low reflectivity they have great potential to be used for optoelectronic application purpose. Because of small band gap we have also investigated the variation of various transport parameters with chemical potential. The semiconducting nature of materials results in ZT close to unity predicting its excellent application in thermoelectric technology.Muskan NabiDinesh C. GuptaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Muskan Nabi Dinesh C. Gupta Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology
description	Abstract Explorations of stable lead-free perovskites have currently achieved substantial interest to overcome the instability and avoid toxicity related issue faced with the lead-based perovskites. In this study, we have comprehensively studied the stability, nature and origin of electronic, transport and optical properties of inorganic halide double perovskites, which could provide a better understanding of their possible potential applications. The density functional theory is used to investigate the different physical properties of these materials. The stability of these cubic materials is validated by optimizing the structure, tolerance factor, mechanical stability test. The materials are small band gap semiconductors with outshining optoelectronic performance. Due to high optical absorption, high conductivity and low reflectivity they have great potential to be used for optoelectronic application purpose. Because of small band gap we have also investigated the variation of various transport parameters with chemical potential. The semiconducting nature of materials results in ZT close to unity predicting its excellent application in thermoelectric technology.
format	article
author	Muskan Nabi Dinesh C. Gupta
author_facet	Muskan Nabi Dinesh C. Gupta
author_sort	Muskan Nabi
title	Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology
title_short	Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology
title_full	Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology
title_fullStr	Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology
title_full_unstemmed	Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology
title_sort	potential lead-free small band gap halide double perovskites cs2cumcl6 (m = sb, bi) for green technology
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/84992ca0b9c54c90b834491ae1d39ea7
work_keys_str_mv	AT muskannabi potentialleadfreesmallbandgaphalidedoubleperovskitescs2cumcl6msbbiforgreentechnology AT dineshcgupta potentialleadfreesmallbandgaphalidedoubleperovskitescs2cumcl6msbbiforgreentechnology
_version_	1718385098330472448

Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology

Ejemplares similares