Defects in hexagonal-AlN sheets by first-principles calculations

Detalhes bibliográficos
Autor(a) principal: Almeida Junior, Edward Ferraz de
Data de Publicação: 2012
Outros Autores: Mota, F. de Brito, Castilho, Caio Mário Castro de, Georgieva, A. Kakanakova, Gueorguiev, G. K.
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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spelling 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. 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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
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/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
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.source.pt_BR.fl_str_mv http://dx.doi.org/10.1140/epjb/e2011-20538-6
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