Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Theory of nitrogen-hydrogen complexes in GaP
Departamento de Física, Universidade de Aveiro, 3810 Aveiro, Portugal.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
Department of Physics, University of Exeter.
1997 (English)In: Defects in semiconductors: proceedings of the 19th International Conference on Defects in Semiconductors, Aveiro, Portugal, July 1997 / [ed] Gordon Davies, Trans Tech Publications Inc., 1997, 1063-1068 p.Conference paper, Published paper (Refereed)
Abstract [en]

Nitrogen in GaP is an isoelectronic acceptor. Due to its much higher electronegativity than phosphorus, nitrogen forms bound excitons. This had made possible the fabrication of LEDs from an indirect band gap material. A spectrocopic study of N-H complexes in GaP grown by LEC technology shows that two hydrogens and one nitrogen are involved, existing in three different states; two of them corresponding to different charged states. One of this centres does not show gallium isotope shift, resulting that both hydrogens are bonded to the nitrogen, the nitrogen being five fold coordinated. We investigated this new NH2 configuration using ab-initio calculations on a HNHGa22P21H42 cluster. As this centre has C3v symmetry, nitrogen is positioned in a phosphorus site, one hydrogen is antibonding on nitrogen and the other at bond centre, both along a 〈111〉 direction. We found the hydrogen at bond centre prefers to bond to nitrogen for the double positive charged state, with the nitrogen five folded coordinated. This configuration is metastable for the singly positive charged state. The last two states have very similar configurations, being the plane formed by the three Ga atoms and nitrogen perpendicular to the H-N-H direction, very similar to the NH5+2 molecule. A vibrational analysis of the NHNGa3+2 cluster is in a good agreement with experiment.

Place, publisher, year, edition, pages
Trans Tech Publications Inc., 1997. 1063-1068 p.
Series
Materials Science Forum, ISSN 0255-5476 ; 258-263
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-35302DOI: 10.4028/www.scientific.net/MSF.258-263.1063Scopus ID: 31376377Local ID: 9c750970-f397-11dd-a323-000ea68e967bOAI: oai:DiVA.org:ltu-35302DiVA: diva2:1008554
Conference
International Conference on Defects in Semiconductors : 21/07/1997 - 25/07/1997
Note
Godkänd; 1997; 20090205 (andbra)Available from: 2016-09-30 Created: 2016-09-30 Last updated: 2017-11-25Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Öberg, Sven

Search in DiVA

By author/editor
Öberg, Sven
By organisation
Mathematical Science
Computational Mathematics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 125 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf