Understanding W doping in wurtzite ZnO

In the context of bandgap engineering of the ZnO photoactive material for solar harvesting applications via W doping, a number of a priori discrepant experimental observations in the literature concerning ZnO c axis expansion/contraction, bandgap red- or blue-shifting, the Zn-substitutional or inter...

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Autores: Viñes Solana, Francesc, Iglesias-Juez, Ana, Fernandez-Garcia, Marcos, Illas i Riera, Francesc
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2018
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/165803
Acceso en línea:https://hdl.handle.net/2445/165803
Access Level:acceso abierto
Palabra clave:Ferromagnetisme
Teoria del funcional de densitat
Aliatges binaris
Ferromagnetism
Density functionals
Binary systems (Metallurgy)
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spelling Understanding W doping in wurtzite ZnOViñes Solana, FrancescIglesias-Juez, AnaFernandez-Garcia, MarcosIllas i Riera, FrancescFerromagnetismeTeoria del funcional de densitatAliatges binarisFerromagnetismDensity functionalsBinary systems (Metallurgy)In the context of bandgap engineering of the ZnO photoactive material for solar harvesting applications via W doping, a number of a priori discrepant experimental observations in the literature concerning ZnO c axis expansion/contraction, bandgap red- or blue-shifting, the Zn-substitutional or interstitial nature of W atoms, or the W6+ charge compensation view with ZnO native defects are addressed by thorough density functional theory calculations on a series of bulk supercell models encompassing a large range of W contents. The present results reconcile the at first sight dissimilar observations by showing that interstitial W (Wi) is only energetically preferred over substitutional (WZn) at large large W doping concentrations; the WZn c lattice expansion can be compensated by a W triggered Zn-vacancy (VZn) c lattice contraction. The presence of WZn energetically fosters nearby VZn defects, and vice versa, up to a double VZn situation. The quantity of mono or divacancies explains the lattice contraction/expansion, and both limiting situations imply gap states which reduce the band gaps, but increase the energy gaps. Based on present results, the ZnO band gap red-shifting necessary for solar light triggered processes is achievable by W doping in Zn rich conditions.American Chemical Society2018info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/165803Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: https://doi.org/10.1021/acs.jpcc.8b06881Journal of Physical Chemistry C, 2018, vol. 122, num. 33, p. 19082-19089https://doi.org/10.1021/acs.jpcc.8b06881info:eu-repo/grantAgreement/EC/H2020/676580(c) American Chemical Society , 2018info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1658032026-05-27T06:46:51Z
dc.title.none.fl_str_mv Understanding W doping in wurtzite ZnO
title Understanding W doping in wurtzite ZnO
spellingShingle Understanding W doping in wurtzite ZnO
Viñes Solana, Francesc
Ferromagnetisme
Teoria del funcional de densitat
Aliatges binaris
Ferromagnetism
Density functionals
Binary systems (Metallurgy)
title_short Understanding W doping in wurtzite ZnO
title_full Understanding W doping in wurtzite ZnO
title_fullStr Understanding W doping in wurtzite ZnO
title_full_unstemmed Understanding W doping in wurtzite ZnO
title_sort Understanding W doping in wurtzite ZnO
dc.creator.none.fl_str_mv Viñes Solana, Francesc
Iglesias-Juez, Ana
Fernandez-Garcia, Marcos
Illas i Riera, Francesc
author Viñes Solana, Francesc
author_facet Viñes Solana, Francesc
Iglesias-Juez, Ana
Fernandez-Garcia, Marcos
Illas i Riera, Francesc
author_role author
author2 Iglesias-Juez, Ana
Fernandez-Garcia, Marcos
Illas i Riera, Francesc
author2_role author
author
author
dc.subject.none.fl_str_mv Ferromagnetisme
Teoria del funcional de densitat
Aliatges binaris
Ferromagnetism
Density functionals
Binary systems (Metallurgy)
topic Ferromagnetisme
Teoria del funcional de densitat
Aliatges binaris
Ferromagnetism
Density functionals
Binary systems (Metallurgy)
description In the context of bandgap engineering of the ZnO photoactive material for solar harvesting applications via W doping, a number of a priori discrepant experimental observations in the literature concerning ZnO c axis expansion/contraction, bandgap red- or blue-shifting, the Zn-substitutional or interstitial nature of W atoms, or the W6+ charge compensation view with ZnO native defects are addressed by thorough density functional theory calculations on a series of bulk supercell models encompassing a large range of W contents. The present results reconcile the at first sight dissimilar observations by showing that interstitial W (Wi) is only energetically preferred over substitutional (WZn) at large large W doping concentrations; the WZn c lattice expansion can be compensated by a W triggered Zn-vacancy (VZn) c lattice contraction. The presence of WZn energetically fosters nearby VZn defects, and vice versa, up to a double VZn situation. The quantity of mono or divacancies explains the lattice contraction/expansion, and both limiting situations imply gap states which reduce the band gaps, but increase the energy gaps. Based on present results, the ZnO band gap red-shifting necessary for solar light triggered processes is achievable by W doping in Zn rich conditions.
publishDate 2018
dc.date.none.fl_str_mv 2018
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/165803
url https://hdl.handle.net/2445/165803
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpcc.8b06881
Journal of Physical Chemistry C, 2018, vol. 122, num. 33, p. 19082-19089
https://doi.org/10.1021/acs.jpcc.8b06881
info:eu-repo/grantAgreement/EC/H2020/676580
dc.rights.none.fl_str_mv (c) American Chemical Society , 2018
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Chemical Society , 2018
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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