First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2

Detalhes bibliográficos
Autor(a) principal: Wu,Yi
Data de Publicação: 2016
Outros Autores: Tian,Yan, Zheng,Shukai
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Matéria (Rio de Janeiro. Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1517-70762016000200301
Resumo: ABSTRACT Band structures, density of states, and absorption spectra of pure, Nd doped, C doped, and Nd-C codoped TiO2 are calculated using first-principles based on density functional theory. Calculation results show that Nd 4f state forms empty impurity energy levels below conduction band, and C 2p state together with Nd 2f state forms occupied impurity energy levels with higher density than that of single doped TiO2 above valence band. Consequently, more electrons in occupied energy levels can be excited by visible light to empty Nd 4f states rather than Ti 3d states, resulting in further enhancement of visible light absorption and absorption edge red shift. In addition, the impurity energy levels act as carriers trap centers, thus decreasing the recombination rate of carriers.
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spelling First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2Nd-C co-dopingAnatase TiO2first-principlesABSTRACT Band structures, density of states, and absorption spectra of pure, Nd doped, C doped, and Nd-C codoped TiO2 are calculated using first-principles based on density functional theory. Calculation results show that Nd 4f state forms empty impurity energy levels below conduction band, and C 2p state together with Nd 2f state forms occupied impurity energy levels with higher density than that of single doped TiO2 above valence band. Consequently, more electrons in occupied energy levels can be excited by visible light to empty Nd 4f states rather than Ti 3d states, resulting in further enhancement of visible light absorption and absorption edge red shift. In addition, the impurity energy levels act as carriers trap centers, thus decreasing the recombination rate of carriers.Laboratório de Hidrogênio, Coppe - Universidade Federal do Rio de Janeiroem cooperação com a Associação Brasileira do Hidrogênio, ABH22016-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1517-70762016000200301Matéria (Rio de Janeiro) v.21 n.2 2016reponame:Matéria (Rio de Janeiro. Online)instname:Matéria (Rio de Janeiro. Online)instacron:RLAM10.1590/S1517-707620160002.0029info:eu-repo/semantics/openAccessWu,YiTian,YanZheng,Shukaieng2016-05-31T00:00:00Zoai:scielo:S1517-70762016000200301Revistahttp://www.materia.coppe.ufrj.br/https://old.scielo.br/oai/scielo-oai.php||materia@labh2.coppe.ufrj.br1517-70761517-7076opendoar:2016-05-31T00:00Matéria (Rio de Janeiro. Online) - Matéria (Rio de Janeiro. Online)false
dc.title.none.fl_str_mv First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2
title First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2
spellingShingle First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2
Wu,Yi
Nd-C co-doping
Anatase TiO2
first-principles
title_short First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2
title_full First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2
title_fullStr First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2
title_full_unstemmed First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2
title_sort First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2
author Wu,Yi
author_facet Wu,Yi
Tian,Yan
Zheng,Shukai
author_role author
author2 Tian,Yan
Zheng,Shukai
author2_role author
author
dc.contributor.author.fl_str_mv Wu,Yi
Tian,Yan
Zheng,Shukai
dc.subject.por.fl_str_mv Nd-C co-doping
Anatase TiO2
first-principles
topic Nd-C co-doping
Anatase TiO2
first-principles
description ABSTRACT Band structures, density of states, and absorption spectra of pure, Nd doped, C doped, and Nd-C codoped TiO2 are calculated using first-principles based on density functional theory. Calculation results show that Nd 4f state forms empty impurity energy levels below conduction band, and C 2p state together with Nd 2f state forms occupied impurity energy levels with higher density than that of single doped TiO2 above valence band. Consequently, more electrons in occupied energy levels can be excited by visible light to empty Nd 4f states rather than Ti 3d states, resulting in further enhancement of visible light absorption and absorption edge red shift. In addition, the impurity energy levels act as carriers trap centers, thus decreasing the recombination rate of carriers.
publishDate 2016
dc.date.none.fl_str_mv 2016-06-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1517-70762016000200301
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1517-70762016000200301
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S1517-707620160002.0029
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Laboratório de Hidrogênio, Coppe - Universidade Federal do Rio de Janeiro
em cooperação com a Associação Brasileira do Hidrogênio, ABH2
publisher.none.fl_str_mv Laboratório de Hidrogênio, Coppe - Universidade Federal do Rio de Janeiro
em cooperação com a Associação Brasileira do Hidrogênio, ABH2
dc.source.none.fl_str_mv Matéria (Rio de Janeiro) v.21 n.2 2016
reponame:Matéria (Rio de Janeiro. Online)
instname:Matéria (Rio de Janeiro. Online)
instacron:RLAM
instname_str Matéria (Rio de Janeiro. Online)
instacron_str RLAM
institution RLAM
reponame_str Matéria (Rio de Janeiro. Online)
collection Matéria (Rio de Janeiro. Online)
repository.name.fl_str_mv Matéria (Rio de Janeiro. Online) - Matéria (Rio de Janeiro. Online)
repository.mail.fl_str_mv ||materia@labh2.coppe.ufrj.br
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