Relative concentration and structure of native defects in GaP

HÖGLUND, A., CASTLETON, C.W.M. and MIRBT, S., 2005. Relative concentration and structure of native defects in GaP. Physical Review B, 72 (19), p. 195213. ISSN 1098-0121

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Abstract

The native defects in the compound semiconductor GaP have been studied using a pseudopotential density functional theory method in order to determine their relative concentrations and the most stable charge states. The electronic and atomic structures are presented and the defect concentrations are estimated using calculated formation energies. Relaxation effects are taken into account fully and produce negative-U charge transfer levels for VP and PGa. The concentration of VGa is in good agreement with the results of positron annihilation experiments. The charge transfer levels presented compare qualitatively well with experiments where available. The effect of stoichiometry on the defect concentrations is also described and is shown to be considerable. The lowest formation energies are found for PGa +2 in p-type and VGa −3 in n-type GaP under P-rich conditions, and for GaP −2 in n-type GaP under Ga-rich conditions. Finally, the finite size errors arising from the use of supercells with periodic boundary conditions are examined.

Item Type: Journal article
Publication Title: Physical Review B
Creators: Höglund, A., Castleton, C.W.M. and Mirbt, S.
Date: 2005
Volume: 72
Number: 19
ISSN: 1098-0121
Identifiers:
NumberType
10.1103/PhysRevB.72.195213DOI
Divisions: Schools > School of Science and Technology
Depositing User: EPrints Services
Date Added: 09 Oct 2015 10:12
Last Modified: 09 Jun 2017 13:22
URI: http://irep.ntu.ac.uk/id/eprint/9436

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