Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations

Detalhes bibliográficos
Autor(a) principal: Nisar, Jawad
Data de Publicação: 2012
Outros Autores: Wang, Baochang, Araújo, Carlos Moysés, Silva, Antonio Ferreira da, Kang, Tae Won, Ahuja, Rajeev
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/15720
Resumo: Texto completo: acesso restrito. p. 3014–3018
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spelling Nisar, JawadWang, BaochangAraújo, Carlos MoysésSilva, Antonio Ferreira daKang, Tae WonAhuja, RajeevNisar, JawadWang, BaochangAraújo, Carlos MoysésSilva, Antonio Ferreira daKang, Tae WonAhuja, Rajeev2014-08-26T18:58:06Z20120360-3199http://repositorio.ufba.br/ri/handle/ri/15720v. 37, n. 4Texto completo: acesso restrito. p. 3014–3018We have shown the effect of mono and co-doping of non-metallic anion atoms on the electronic structure in BiTaO4 using the first-principles method. It can improve the photocatalytic efficiency for hydrogen production in the presence of visible sunlight. It is found that the band gap of BiTaO4 has been reduced significantly up to 54% with different non-metallic doping. Electronic structure analysis shows that the doping of nitrogen is able to reduce the band gap of BiTaO4 due to the impurity N 2p state at the upper edge of the valence band. In case of C or C-S doped BiTaO4, double occupied (filled) states have been observed deep inside the band gap of BiTaO4. The large reduction of band gap has been achieved, which increases the visible light absorption. These results indicate that the doping of non-metallic element in BiTaO4 is a promising candidate for the photocatalyst due to its reasonable band gap.Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2014-08-26T12:12:54Z No. of bitstreams: 1 Jawad Nisar.pdf: 556440 bytes, checksum: 41e353fa6530b658be2dd0dcf9b7aba6 (MD5)Approved for entry into archive by Patricia Barroso (pbarroso@ufba.br) on 2014-08-26T18:58:06Z (GMT) No. of bitstreams: 1 Jawad Nisar.pdf: 556440 bytes, checksum: 41e353fa6530b658be2dd0dcf9b7aba6 (MD5)Made available in DSpace on 2014-08-26T18:58:06Z (GMT). No. of bitstreams: 1 Jawad Nisar.pdf: 556440 bytes, checksum: 41e353fa6530b658be2dd0dcf9b7aba6 (MD5) Previous issue date: 2012http://dx.doi.org/ 10.1016/j.ijhydene.2011.11.068reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBABand gap engineeringPhotocatalysisAnionic doping in BiTaO4Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculationsInternational Journal of Hydrogen Energyinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01info:eu-repo/semantics/openAccessengORIGINALJawad Nisar.pdfJawad Nisar.pdfapplication/pdf556440https://repositorio.ufba.br/bitstream/ri/15720/1/Jawad%20Nisar.pdf41e353fa6530b658be2dd0dcf9b7aba6MD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/15720/2/license.txtff6eaa8b858ea317fded99f125f5fcd0MD52TEXTJawad Nisar.pdf.txtJawad Nisar.pdf.txtExtracted texttext/plain21529https://repositorio.ufba.br/bitstream/ri/15720/3/Jawad%20Nisar.pdf.txtaccc6fa2ffdeda604b018eb3c85709c4MD53ri/157202022-07-05 14:03:49.0oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:49Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations
dc.title.alternative.pt_BR.fl_str_mv International Journal of Hydrogen Energy
title Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations
spellingShingle Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations
Nisar, Jawad
Band gap engineering
Photocatalysis
Anionic doping in BiTaO4
title_short Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations
title_full Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations
title_fullStr Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations
title_full_unstemmed Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations
title_sort Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations
author Nisar, Jawad
author_facet Nisar, Jawad
Wang, Baochang
Araújo, Carlos Moysés
Silva, Antonio Ferreira da
Kang, Tae Won
Ahuja, Rajeev
author_role author
author2 Wang, Baochang
Araújo, Carlos Moysés
Silva, Antonio Ferreira da
Kang, Tae Won
Ahuja, Rajeev
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Nisar, Jawad
Wang, Baochang
Araújo, Carlos Moysés
Silva, Antonio Ferreira da
Kang, Tae Won
Ahuja, Rajeev
Nisar, Jawad
Wang, Baochang
Araújo, Carlos Moysés
Silva, Antonio Ferreira da
Kang, Tae Won
Ahuja, Rajeev
dc.subject.por.fl_str_mv Band gap engineering
Photocatalysis
Anionic doping in BiTaO4
topic Band gap engineering
Photocatalysis
Anionic doping in BiTaO4
description Texto completo: acesso restrito. p. 3014–3018
publishDate 2012
dc.date.issued.fl_str_mv 2012
dc.date.accessioned.fl_str_mv 2014-08-26T18:58:06Z
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://repositorio.ufba.br/ri/handle/ri/15720
dc.identifier.issn.none.fl_str_mv 0360-3199
dc.identifier.number.pt_BR.fl_str_mv v. 37, n. 4
identifier_str_mv 0360-3199
v. 37, n. 4
url http://repositorio.ufba.br/ri/handle/ri/15720
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.pt_BR.fl_str_mv http://dx.doi.org/ 10.1016/j.ijhydene.2011.11.068
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
instname:Universidade Federal da Bahia (UFBA)
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reponame_str Repositório Institucional da UFBA
collection Repositório Institucional da UFBA
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