DFT+U simulation of the Ti4 O7-Ti O2 interface
Autor(a) principal: | |
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Data de Publicação: | 2015 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1103/PhysRevApplied.3.024009 http://hdl.handle.net/11449/172352 |
Resumo: | The formation of conducting channels of Ti4O7 inside TiO2-based memristors is believed to be the origin for the change in electric resistivity of these devices. While the properties of the bulk materials are reasonably well known, the interface between them has not been studied up to now, mostly because of their different crystalline structures. In this work, we present a way to match the interfaces between TiO2 and Ti4O7 and subsequently the band offset between these materials is obtained from density-functional-theory-based calculations. The results show that, while the valence band is located at the Ti4O7, the conduction band is found at the TiO2 structure, resulting in a type-II interface. In this case, the Ti4O7 acts as a donor to the TiO2 matrix. |
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Repositório Institucional da UNESP |
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spelling |
DFT+U simulation of the Ti4 O7-Ti O2 interfaceThe formation of conducting channels of Ti4O7 inside TiO2-based memristors is believed to be the origin for the change in electric resistivity of these devices. While the properties of the bulk materials are reasonably well known, the interface between them has not been studied up to now, mostly because of their different crystalline structures. In this work, we present a way to match the interfaces between TiO2 and Ti4O7 and subsequently the band offset between these materials is obtained from density-functional-theory-based calculations. The results show that, while the valence band is located at the Ti4O7, the conduction band is found at the TiO2 structure, resulting in a type-II interface. In this case, the Ti4O7 acts as a donor to the TiO2 matrix.Centro de Ciências Naturais e Humanas Universidade Federal Do ABCInstituto de Física Teórica Universidade Estadual Paulista (UNESP)Instituto de Física Teórica Universidade Estadual Paulista (UNESP)Universidade Federal do ABC (UFABC)Universidade Estadual Paulista (Unesp)Padilha, A. C.M.Rocha, A. R. [UNESP]Dalpian, G. M.2018-12-11T16:59:51Z2018-12-11T16:59:51Z2015-02-20info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1103/PhysRevApplied.3.024009Physical Review Applied, v. 3, n. 2, 2015.2331-7019http://hdl.handle.net/11449/17235210.1103/PhysRevApplied.3.0240092-s2.0-84951836737Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengPhysical Review Applied2,089info:eu-repo/semantics/openAccess2021-10-23T14:40:39Zoai:repositorio.unesp.br:11449/172352Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T14:04:06.554885Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
DFT+U simulation of the Ti4 O7-Ti O2 interface |
title |
DFT+U simulation of the Ti4 O7-Ti O2 interface |
spellingShingle |
DFT+U simulation of the Ti4 O7-Ti O2 interface Padilha, A. C.M. |
title_short |
DFT+U simulation of the Ti4 O7-Ti O2 interface |
title_full |
DFT+U simulation of the Ti4 O7-Ti O2 interface |
title_fullStr |
DFT+U simulation of the Ti4 O7-Ti O2 interface |
title_full_unstemmed |
DFT+U simulation of the Ti4 O7-Ti O2 interface |
title_sort |
DFT+U simulation of the Ti4 O7-Ti O2 interface |
author |
Padilha, A. C.M. |
author_facet |
Padilha, A. C.M. Rocha, A. R. [UNESP] Dalpian, G. M. |
author_role |
author |
author2 |
Rocha, A. R. [UNESP] Dalpian, G. M. |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Universidade Federal do ABC (UFABC) Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Padilha, A. C.M. Rocha, A. R. [UNESP] Dalpian, G. M. |
description |
The formation of conducting channels of Ti4O7 inside TiO2-based memristors is believed to be the origin for the change in electric resistivity of these devices. While the properties of the bulk materials are reasonably well known, the interface between them has not been studied up to now, mostly because of their different crystalline structures. In this work, we present a way to match the interfaces between TiO2 and Ti4O7 and subsequently the band offset between these materials is obtained from density-functional-theory-based calculations. The results show that, while the valence band is located at the Ti4O7, the conduction band is found at the TiO2 structure, resulting in a type-II interface. In this case, the Ti4O7 acts as a donor to the TiO2 matrix. |
publishDate |
2015 |
dc.date.none.fl_str_mv |
2015-02-20 2018-12-11T16:59:51Z 2018-12-11T16:59:51Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1103/PhysRevApplied.3.024009 Physical Review Applied, v. 3, n. 2, 2015. 2331-7019 http://hdl.handle.net/11449/172352 10.1103/PhysRevApplied.3.024009 2-s2.0-84951836737 |
url |
http://dx.doi.org/10.1103/PhysRevApplied.3.024009 http://hdl.handle.net/11449/172352 |
identifier_str_mv |
Physical Review Applied, v. 3, n. 2, 2015. 2331-7019 10.1103/PhysRevApplied.3.024009 2-s2.0-84951836737 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Physical Review Applied 2,089 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808128310325018624 |