First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications

The Cesium-based variant perovskites are emerging aspirants for optoelectronic and thermoelectric applications. We have comprehensively studied and executed calculations for the analysis of optical and transport characteristics of new family of variant perovskites Cs2XI6 (X = Ti, Zr, Hf). The struct...

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Autores principales:	Tahani H. Flemban, Hind Althib, S. Bouzgarrou, Syed Awais Rouf, M.H. Alhossainy, A.I. Aljameel, Abeer Mera, M.G.B. Ashiq, Q. Mahmood
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Solar cell applications Absorption in visible region Thermoelectric generators Figure of merit Density functional theory Mining engineering. Metallurgy TN1-997
Acceso en línea:	https://doaj.org/article/07c1f7acc61148158c37a8c81aa24536
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spelling	oai:doaj.org-article:07c1f7acc61148158c37a8c81aa245362021-11-12T04:35:32ZFirst principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications2238-785410.1016/j.jmrt.2021.09.154https://doaj.org/article/07c1f7acc61148158c37a8c81aa245362021-11-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2238785421010620https://doaj.org/toc/2238-7854The Cesium-based variant perovskites are emerging aspirants for optoelectronic and thermoelectric applications. We have comprehensively studied and executed calculations for the analysis of optical and transport characteristics of new family of variant perovskites Cs2XI6 (X = Ti, Zr, Hf). The structural stability has been confirmed by Goldsmith tolerance factor. Energy band gap calculations revealed a direct band gap for the studied materials, that increases from 1.41 eV to 2.35 eV and 2.92 eV by the replacement of Ti by Zr and Hf. The maximum absorption is found to move from visible to ultraviolet region by replacement of Zr and Hf. This ensures their importance for solar cells. Also, the transport characteristics are evaluated for temperature 0–400 K and chemical potential from −0.15 eV to 0.25 eV. The high thermoelectric efficiency has been reported for Cs2HfI6 from the studied compounds.Tahani H. FlembanHind AlthibS. BouzgarrouSyed Awais RoufM.H. AlhossainyA.I. AljameelAbeer MeraM.G.B. AshiqQ. MahmoodElsevierarticleSolar cell applicationsAbsorption in visible regionThermoelectric generatorsFigure of meritDensity functional theoryMining engineering. MetallurgyTN1-997ENJournal of Materials Research and Technology, Vol 15, Iss , Pp 5165-5174 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Solar cell applications Absorption in visible region Thermoelectric generators Figure of merit Density functional theory Mining engineering. Metallurgy TN1-997
spellingShingle	Solar cell applications Absorption in visible region Thermoelectric generators Figure of merit Density functional theory Mining engineering. Metallurgy TN1-997 Tahani H. Flemban Hind Althib S. Bouzgarrou Syed Awais Rouf M.H. Alhossainy A.I. Aljameel Abeer Mera M.G.B. Ashiq Q. Mahmood First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications
description	The Cesium-based variant perovskites are emerging aspirants for optoelectronic and thermoelectric applications. We have comprehensively studied and executed calculations for the analysis of optical and transport characteristics of new family of variant perovskites Cs2XI6 (X = Ti, Zr, Hf). The structural stability has been confirmed by Goldsmith tolerance factor. Energy band gap calculations revealed a direct band gap for the studied materials, that increases from 1.41 eV to 2.35 eV and 2.92 eV by the replacement of Ti by Zr and Hf. The maximum absorption is found to move from visible to ultraviolet region by replacement of Zr and Hf. This ensures their importance for solar cells. Also, the transport characteristics are evaluated for temperature 0–400 K and chemical potential from −0.15 eV to 0.25 eV. The high thermoelectric efficiency has been reported for Cs2HfI6 from the studied compounds.
format	article
author	Tahani H. Flemban Hind Althib S. Bouzgarrou Syed Awais Rouf M.H. Alhossainy A.I. Aljameel Abeer Mera M.G.B. Ashiq Q. Mahmood
author_facet	Tahani H. Flemban Hind Althib S. Bouzgarrou Syed Awais Rouf M.H. Alhossainy A.I. Aljameel Abeer Mera M.G.B. Ashiq Q. Mahmood
author_sort	Tahani H. Flemban
title	First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications
title_short	First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications
title_full	First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications
title_fullStr	First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications
title_full_unstemmed	First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications
title_sort	first principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/07c1f7acc61148158c37a8c81aa24536
work_keys_str_mv	AT tahanihflemban firstprincipleanalysisofleadfreevariantperovskitesiodidesforopticalandthermoelectricapplications AT hindalthib firstprincipleanalysisofleadfreevariantperovskitesiodidesforopticalandthermoelectricapplications AT sbouzgarrou firstprincipleanalysisofleadfreevariantperovskitesiodidesforopticalandthermoelectricapplications AT syedawaisrouf firstprincipleanalysisofleadfreevariantperovskitesiodidesforopticalandthermoelectricapplications AT mhalhossainy firstprincipleanalysisofleadfreevariantperovskitesiodidesforopticalandthermoelectricapplications AT aialjameel firstprincipleanalysisofleadfreevariantperovskitesiodidesforopticalandthermoelectricapplications AT abeermera firstprincipleanalysisofleadfreevariantperovskitesiodidesforopticalandthermoelectricapplications AT mgbashiq firstprincipleanalysisofleadfreevariantperovskitesiodidesforopticalandthermoelectricapplications AT qmahmood firstprincipleanalysisofleadfreevariantperovskitesiodidesforopticalandthermoelectricapplications
_version_	1718431209767305216

First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications

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