Defects in hexagonal-AlN sheets by first-principles calculations
Autor(a) principal: | |
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Data de Publicação: | 2012 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFBA |
Texto Completo: | http://repositorio.ufba.br/ri/handle/ri/15732 |
Resumo: | Texto completo: acesso restrito. p. 1-9 |
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Almeida Junior, Edward Ferraz deMota, F. de BritoCastilho, Caio Mário Castro deGeorgieva, A. KakanakovaGueorguiev, G. K.Almeida Junior, Edward Ferraz deMota, F. de BritoCastilho, Caio Mário Castro deGeorgieva, A. KakanakovaGueorguiev, G. K.2014-08-28T21:27:27Z20121434-6028http://repositorio.ufba.br/ri/handle/ri/15732v. 85, n. 1Texto completo: acesso restrito. p. 1-9Theoretical calculations focused on the stability of an infinite hexagonal AlN (h-AlN) sheet and its structural and electronic properties were carried out within the framework of DFT at the GGA-PBE level of theory. For the simulations, an h-AlN sheet model system consisting in 96 atoms per super-cell has been adopted. For h-AlN, we predict an Al-N bond length of 1.82 Å and an indirect gap of 2.81 eV as well as a cohesive energy which is by 6% lower than that of the bulk (wurtzite) AlN which can be seen as a qualitative indication for synthesizability of individual h-AlN sheets. Besides the study of a perfect h-AlN sheet, also the most typical defects, namely, vacancies, anti-site defects and impurities were also explored. The formation energies for these defects were calculated together with the total density of states and the corresponding projected states were also evaluated. The charge density in the region of the defects was also addressed. Energetically, the anti-site defects are the most costly, while the impurity defects are the most favorable, especially so for the defects arising from Si impurities. Defects such as nitrogen vacancies and Si impurities lead to a breaking of the planar shape of the h-AlN sheet and in some cases to the formation of new bonds. The defects significantly change the band structure in the vicinity of the Fermi level in comparison to the band structure of the perfect h-AlN which can be used for deliberately tailoring the electronic properties of individual h-AlN sheets.Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2014-08-27T11:33:49Z No. of bitstreams: 1 E. F. de Almeida Jr..pdf: 1808859 bytes, checksum: 4b342c44b42cd6127ddd3d469e5f5f53 (MD5)Approved for entry into archive by Patricia Barroso (pbarroso@ufba.br) on 2014-08-28T21:27:26Z (GMT) No. of bitstreams: 1 E. F. de Almeida Jr..pdf: 1808859 bytes, checksum: 4b342c44b42cd6127ddd3d469e5f5f53 (MD5)Made available in DSpace on 2014-08-28T21:27:27Z (GMT). No. of bitstreams: 1 E. F. de Almeida Jr..pdf: 1808859 bytes, checksum: 4b342c44b42cd6127ddd3d469e5f5f53 (MD5) Previous issue date: 2012http://dx.doi.org/10.1140/epjb/e2011-20538-6reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBASolid State and MaterialsDefects in hexagonal-AlN sheets by first-principles calculationsEuropean Physical Journal B: Condensed Matter and Complex Systemsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01info:eu-repo/semantics/openAccessengLICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/15732/2/license.txtff6eaa8b858ea317fded99f125f5fcd0MD52ORIGINALE. F. de Almeida Jr..pdfE. F. de Almeida Jr..pdfapplication/pdf1808859https://repositorio.ufba.br/bitstream/ri/15732/1/E.%20F.%20de%20Almeida%20Jr..pdf4b342c44b42cd6127ddd3d469e5f5f53MD51TEXTE. F. de Almeida Jr..pdf.txtE. 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dc.title.pt_BR.fl_str_mv |
Defects in hexagonal-AlN sheets by first-principles calculations |
dc.title.alternative.pt_BR.fl_str_mv |
European Physical Journal B: Condensed Matter and Complex Systems |
title |
Defects in hexagonal-AlN sheets by first-principles calculations |
spellingShingle |
Defects in hexagonal-AlN sheets by first-principles calculations Almeida Junior, Edward Ferraz de Solid State and Materials |
title_short |
Defects in hexagonal-AlN sheets by first-principles calculations |
title_full |
Defects in hexagonal-AlN sheets by first-principles calculations |
title_fullStr |
Defects in hexagonal-AlN sheets by first-principles calculations |
title_full_unstemmed |
Defects in hexagonal-AlN sheets by first-principles calculations |
title_sort |
Defects in hexagonal-AlN sheets by first-principles calculations |
author |
Almeida Junior, Edward Ferraz de |
author_facet |
Almeida Junior, Edward Ferraz de Mota, F. de Brito Castilho, Caio Mário Castro de Georgieva, A. Kakanakova Gueorguiev, G. K. |
author_role |
author |
author2 |
Mota, F. de Brito Castilho, Caio Mário Castro de Georgieva, A. Kakanakova Gueorguiev, G. K. |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Almeida Junior, Edward Ferraz de Mota, F. de Brito Castilho, Caio Mário Castro de Georgieva, A. Kakanakova Gueorguiev, G. K. Almeida Junior, Edward Ferraz de Mota, F. de Brito Castilho, Caio Mário Castro de Georgieva, A. Kakanakova Gueorguiev, G. K. |
dc.subject.por.fl_str_mv |
Solid State and Materials |
topic |
Solid State and Materials |
description |
Texto completo: acesso restrito. p. 1-9 |
publishDate |
2012 |
dc.date.issued.fl_str_mv |
2012 |
dc.date.accessioned.fl_str_mv |
2014-08-28T21:27:27Z |
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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/15732 |
dc.identifier.issn.none.fl_str_mv |
1434-6028 |
dc.identifier.number.pt_BR.fl_str_mv |
v. 85, n. 1 |
identifier_str_mv |
1434-6028 v. 85, n. 1 |
url |
http://repositorio.ufba.br/ri/handle/ri/15732 |
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eng |
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eng |
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info:eu-repo/semantics/openAccess |
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openAccess |
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http://dx.doi.org/10.1140/epjb/e2011-20538-6 |
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