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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.
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 (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.
Materials Science Forum, ISSN 0255-5476 ; 258-263
Research subject
Scientific Computing
URN: urn:nbn:se:ltu:diva-35302DOI: 10.4028/ 31376377Local ID: 9c750970-f397-11dd-a323-000ea68e967bOAI: diva2:1008554
International Conference on Defects in Semiconductors : 21/07/1997 - 25/07/1997
Godkänd; 1997; 20090205 (andbra)Available from: 2016-09-30 Created: 2016-09-30Bibliographically approved

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