Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

Abstract Tin dioxide (SnO2), due to its non-toxicity, high stability and electron transport capability represents one of the most utilized metal oxides for many optoelectronic devices such as photocatalytic devices, photovoltaics (PVs) and light-emitting diodes (LEDs). Nevertheless, its wide bandgap...

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Autores principales:	Petros-Panagis Filippatos, Nikolaos Kelaidis, Maria Vasilopoulou, Dimitris Davazoglou, Alexander Chroneos
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/ee34d43e4de2403eaeeb17df3437a071
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spelling	oai:doaj.org-article:ee34d43e4de2403eaeeb17df3437a0712021-12-02T18:02:43ZImpact of boron and indium doping on the structural, electronic and optical properties of SnO210.1038/s41598-021-92450-22045-2322https://doaj.org/article/ee34d43e4de2403eaeeb17df3437a0712021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-92450-2https://doaj.org/toc/2045-2322Abstract Tin dioxide (SnO2), due to its non-toxicity, high stability and electron transport capability represents one of the most utilized metal oxides for many optoelectronic devices such as photocatalytic devices, photovoltaics (PVs) and light-emitting diodes (LEDs). Nevertheless, its wide bandgap reduces its charge carrier mobility and its photocatalytic activity. Doping with various elements is an efficient and low-cost way to decrease SnO2 band gap and maximize the potential for photocatalytic applications. Here, we apply density functional theory (DFT) calculations to examine the effect of p-type doping of SnO2 with boron (B) and indium (In) on its electronic and optical properties. DFT calculations predict the creation of available energy states near the conduction band, when the dopant (B or In) is in interstitial position. In the case of substitutional doping, a significant decrease of the band gap is calculated. We also investigate the effect of doping on the surface sites of SnO2. We find that B incorporation in the (110) does not alter the gap while In causes a considerable decrease. The present work highlights the significance of B and In doping in SnO2 both for solar cells and photocatalytic applications.Petros-Panagis FilippatosNikolaos KelaidisMaria VasilopoulouDimitris DavazoglouAlexander ChroneosNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Petros-Panagis Filippatos Nikolaos Kelaidis Maria Vasilopoulou Dimitris Davazoglou Alexander Chroneos Impact of boron and indium doping on the structural, electronic and optical properties of SnO2
description	Abstract Tin dioxide (SnO2), due to its non-toxicity, high stability and electron transport capability represents one of the most utilized metal oxides for many optoelectronic devices such as photocatalytic devices, photovoltaics (PVs) and light-emitting diodes (LEDs). Nevertheless, its wide bandgap reduces its charge carrier mobility and its photocatalytic activity. Doping with various elements is an efficient and low-cost way to decrease SnO2 band gap and maximize the potential for photocatalytic applications. Here, we apply density functional theory (DFT) calculations to examine the effect of p-type doping of SnO2 with boron (B) and indium (In) on its electronic and optical properties. DFT calculations predict the creation of available energy states near the conduction band, when the dopant (B or In) is in interstitial position. In the case of substitutional doping, a significant decrease of the band gap is calculated. We also investigate the effect of doping on the surface sites of SnO2. We find that B incorporation in the (110) does not alter the gap while In causes a considerable decrease. The present work highlights the significance of B and In doping in SnO2 both for solar cells and photocatalytic applications.
format	article
author	Petros-Panagis Filippatos Nikolaos Kelaidis Maria Vasilopoulou Dimitris Davazoglou Alexander Chroneos
author_facet	Petros-Panagis Filippatos Nikolaos Kelaidis Maria Vasilopoulou Dimitris Davazoglou Alexander Chroneos
author_sort	Petros-Panagis Filippatos
title	Impact of boron and indium doping on the structural, electronic and optical properties of SnO2
title_short	Impact of boron and indium doping on the structural, electronic and optical properties of SnO2
title_full	Impact of boron and indium doping on the structural, electronic and optical properties of SnO2
title_fullStr	Impact of boron and indium doping on the structural, electronic and optical properties of SnO2
title_full_unstemmed	Impact of boron and indium doping on the structural, electronic and optical properties of SnO2
title_sort	impact of boron and indium doping on the structural, electronic and optical properties of sno2
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/ee34d43e4de2403eaeeb17df3437a071
work_keys_str_mv	AT petrospanagisfilippatos impactofboronandindiumdopingonthestructuralelectronicandopticalpropertiesofsno2 AT nikolaoskelaidis impactofboronandindiumdopingonthestructuralelectronicandopticalpropertiesofsno2 AT mariavasilopoulou impactofboronandindiumdopingonthestructuralelectronicandopticalpropertiesofsno2 AT dimitrisdavazoglou impactofboronandindiumdopingonthestructuralelectronicandopticalpropertiesofsno2 AT alexanderchroneos impactofboronandindiumdopingonthestructuralelectronicandopticalpropertiesofsno2
_version_	1718378902267625472

Impact of boron and indium doping on the structural, electronic and optical properties of SnO2

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