Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities
Autor(a) principal: | |
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Data de Publicação: | 2014 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFPA |
Texto Completo: | http://repositorio.ufpa.br/jspui/handle/2011/6989 |
Resumo: | The pristine boron nitride nanotubes have a large direct band gap around 5 eV. This band gap can be engineered by doping. We investigate electronic structure of the doped hexagonal boron nitride (5,5) nanotubes using the linearized augmented cylindrical wave method. In particular, this work focuses on systematical study of the band gap and the density of states around the Fermi-level when the nanotubes are doped by intrinsic impurities of two substitutional boron atoms in a super cell and a comparative analysis of the relative stability of three structures studied here. This corresponds to 3.3% of impurity concentration. We calculate 29 configurations of the nanotubes with different positions of the intrinsic impurities in the nanotube. The band gap and density of states around the Fermi level show strong dependence on the relative positions of the impurity atoms. The two defect sub bands called D∏(B) appear in the band gap of the pristine nanotube. The doped nanotubes possess p-type semiconductor properties with the band gap of 1.3-1.9 eV. |
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2015-11-12T14:01:09Z2015-11-12T14:01:09Z2014-12GOMES, Fernando Antonio Pinheiro; DMITRIEV, Victor Alexandrovich; NASCIMENTO, Clerisson Monte do. Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities. Journal of Microwaves, Optoelectronics and Electromagnetic Applications, São Caetano do Sul, v. 13, n. 2, p. 214-222, dez. 2014. Disponível em: <http://www.scielo.br/pdf/jmoea/v13n2/v13n2a09.pdf>. Acesso em: 4 nov. 2015. <http://dx.doi.org/10.1590/S2179-10742014000200009>.2179-1074http://repositorio.ufpa.br/jspui/handle/2011/6989The pristine boron nitride nanotubes have a large direct band gap around 5 eV. This band gap can be engineered by doping. We investigate electronic structure of the doped hexagonal boron nitride (5,5) nanotubes using the linearized augmented cylindrical wave method. In particular, this work focuses on systematical study of the band gap and the density of states around the Fermi-level when the nanotubes are doped by intrinsic impurities of two substitutional boron atoms in a super cell and a comparative analysis of the relative stability of three structures studied here. This corresponds to 3.3% of impurity concentration. We calculate 29 configurations of the nanotubes with different positions of the intrinsic impurities in the nanotube. The band gap and density of states around the Fermi level show strong dependence on the relative positions of the impurity atoms. The two defect sub bands called D∏(B) appear in the band gap of the pristine nanotube. The doped nanotubes possess p-type semiconductor properties with the band gap of 1.3-1.9 eV.engNanotubos de nitreto de boroImpureza intrínsecaGapDensidade de estadosAnalysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impuritiesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleGOMES, Fernando Antonio PinheiroDMITRIEV, Victor AlexandrovichNASCIMENTO, Clerisson Monte doinfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFPAinstname:Universidade Federal do Pará (UFPA)instacron:UFPAORIGINALArtigo_AnalysisElectronicStructure.pdfArtigo_AnalysisElectronicStructure.pdfapplication/pdf668736http://repositorio.ufpa.br/oai/bitstream/2011/6989/2/Artigo_AnalysisElectronicStructure.pdf9ae2b89e5072dd1c4dc7cb39dd2d0eedMD52CC-LICENSElicense_urllicense_urltext/plain; charset=utf-849http://repositorio.ufpa.br/oai/bitstream/2011/6989/3/license_url4afdbb8c545fd630ea7db775da747b2fMD53license_textlicense_texttext/html; charset=utf-80http://repositorio.ufpa.br/oai/bitstream/2011/6989/4/license_textd41d8cd98f00b204e9800998ecf8427eMD54license_rdflicense_rdfapplication/rdf+xml; charset=utf-80http://repositorio.ufpa.br/oai/bitstream/2011/6989/5/license_rdfd41d8cd98f00b204e9800998ecf8427eMD55LICENSElicense.txtlicense.txttext/plain; charset=utf-81773http://repositorio.ufpa.br/oai/bitstream/2011/6989/6/license.txt31e2614ebe3edb99b52ac16925ca811aMD56TEXTArtigo_AnalysisElectronicStructure.pdf.txtArtigo_AnalysisElectronicStructure.pdf.txtExtracted texttext/plain25173http://repositorio.ufpa.br/oai/bitstream/2011/6989/7/Artigo_AnalysisElectronicStructure.pdf.txt17bef5bb6dad8d7ca20f7a7ae4535e79MD572011/69892018-01-08 13:42:17.653oai:repositorio.ufpa.br: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ório InstitucionalPUBhttp://repositorio.ufpa.br/oai/requestriufpabc@ufpa.bropendoar:21232018-01-08T16:42:17Repositório Institucional da UFPA - Universidade Federal do Pará (UFPA)false |
dc.title.pt_BR.fl_str_mv |
Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities |
title |
Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities |
spellingShingle |
Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities GOMES, Fernando Antonio Pinheiro Nanotubos de nitreto de boro Impureza intrínseca Gap Densidade de estados |
title_short |
Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities |
title_full |
Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities |
title_fullStr |
Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities |
title_full_unstemmed |
Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities |
title_sort |
Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities |
author |
GOMES, Fernando Antonio Pinheiro |
author_facet |
GOMES, Fernando Antonio Pinheiro DMITRIEV, Victor Alexandrovich NASCIMENTO, Clerisson Monte do |
author_role |
author |
author2 |
DMITRIEV, Victor Alexandrovich NASCIMENTO, Clerisson Monte do |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
GOMES, Fernando Antonio Pinheiro DMITRIEV, Victor Alexandrovich NASCIMENTO, Clerisson Monte do |
dc.subject.por.fl_str_mv |
Nanotubos de nitreto de boro Impureza intrínseca Gap Densidade de estados |
topic |
Nanotubos de nitreto de boro Impureza intrínseca Gap Densidade de estados |
description |
The pristine boron nitride nanotubes have a large direct band gap around 5 eV. This band gap can be engineered by doping. We investigate electronic structure of the doped hexagonal boron nitride (5,5) nanotubes using the linearized augmented cylindrical wave method. In particular, this work focuses on systematical study of the band gap and the density of states around the Fermi-level when the nanotubes are doped by intrinsic impurities of two substitutional boron atoms in a super cell and a comparative analysis of the relative stability of three structures studied here. This corresponds to 3.3% of impurity concentration. We calculate 29 configurations of the nanotubes with different positions of the intrinsic impurities in the nanotube. The band gap and density of states around the Fermi level show strong dependence on the relative positions of the impurity atoms. The two defect sub bands called D∏(B) appear in the band gap of the pristine nanotube. The doped nanotubes possess p-type semiconductor properties with the band gap of 1.3-1.9 eV. |
publishDate |
2014 |
dc.date.issued.fl_str_mv |
2014-12 |
dc.date.accessioned.fl_str_mv |
2015-11-12T14:01:09Z |
dc.date.available.fl_str_mv |
2015-11-12T14:01:09Z |
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.citation.fl_str_mv |
GOMES, Fernando Antonio Pinheiro; DMITRIEV, Victor Alexandrovich; NASCIMENTO, Clerisson Monte do. Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities. Journal of Microwaves, Optoelectronics and Electromagnetic Applications, São Caetano do Sul, v. 13, n. 2, p. 214-222, dez. 2014. Disponível em: <http://www.scielo.br/pdf/jmoea/v13n2/v13n2a09.pdf>. Acesso em: 4 nov. 2015. <http://dx.doi.org/10.1590/S2179-10742014000200009>. |
dc.identifier.uri.fl_str_mv |
http://repositorio.ufpa.br/jspui/handle/2011/6989 |
dc.identifier.issn.none.fl_str_mv |
2179-1074 |
identifier_str_mv |
GOMES, Fernando Antonio Pinheiro; DMITRIEV, Victor Alexandrovich; NASCIMENTO, Clerisson Monte do. Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities. Journal of Microwaves, Optoelectronics and Electromagnetic Applications, São Caetano do Sul, v. 13, n. 2, p. 214-222, dez. 2014. Disponível em: <http://www.scielo.br/pdf/jmoea/v13n2/v13n2a09.pdf>. Acesso em: 4 nov. 2015. <http://dx.doi.org/10.1590/S2179-10742014000200009>. 2179-1074 |
url |
http://repositorio.ufpa.br/jspui/handle/2011/6989 |
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eng |
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eng |
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openAccess |
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