liu.seSök publikationer i DiVA
Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Defects in hexagonal-AlN sheets by first-principles calculations
University of Federal Bahia, Brazil.
University of Federal Bahia, Brazil.
University of Federal Bahia, Brazil.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska högskolan.
Visa övriga samt affilieringar
2012 (Engelska)Ingår i: European Physical Journal B: Condensed Matter Physics, ISSN 1434-6028, E-ISSN 1434-6036, Vol. 85, nr 1Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Theoretical 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 angstrom 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.

Ort, förlag, år, upplaga, sidor
Springer, 2012. Vol. 85, nr 1
Nationell ämneskategori
Teknik och teknologier
Identifikatorer
URN: urn:nbn:se:liu:diva-76546DOI: 10.1140/epjb/e2011-20538-6ISI: 000301429400019OAI: oai:DiVA.org:liu-76546DiVA, id: diva2:515117
Anmärkning

Funding Agencies|STINT (Swedish Foundation for International Cooperation in Research and Higher Education)||CAPES (Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior - Brazil)||CNPq (Conselho Nacional de Desenvolvimento Cientifico e Tecnologico - Brazil)||Fundacao de Amparo a Pesquisa do Estado da Bahia - FAPESB - Brazil||Swedish Research Council (VR)||

Tillgänglig från: 2012-04-12 Skapad: 2012-04-11 Senast uppdaterad: 2017-12-07

Open Access i DiVA

fulltext(1297 kB)1340 nedladdningar
Filinformation
Filnamn FULLTEXT01.pdfFilstorlek 1297 kBChecksumma SHA-512
83fe5a2beeb06d7ce160c4ecddd7dfc0d0fd9367cf7bc8237c1109795c7e74a0822617345c4c95b67bf9e5c4d5b87938074af8e9d87561e212763ea9043d2629
Typ fulltextMimetyp application/pdf

Övriga länkar

Förlagets fulltext

Personposter BETA

Kakanakova-Gueorgieva, AneliaGueorguiev, Gueorgui Kostov

Sök vidare i DiVA

Av författaren/redaktören
Kakanakova-Gueorgieva, AneliaGueorguiev, Gueorgui Kostov
Av organisationen
HalvledarmaterialTekniska högskolanTunnfilmsfysik
I samma tidskrift
European Physical Journal B: Condensed Matter Physics
Teknik och teknologier

Sök vidare utanför DiVA

GoogleGoogle Scholar
Totalt: 1340 nedladdningar
Antalet nedladdningar är summan av nedladdningar för alla fulltexter. Det kan inkludera t.ex tidigare versioner som nu inte längre är tillgängliga.

doi
urn-nbn

Altmetricpoäng

doi
urn-nbn
Totalt: 201 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf