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Diffusion of E centers in germanium predicted using GGA+U approach

Tahini, H.; Chroneos, A.; Grimes, R. W.; Schwingenschlögl, U. and Bracht, H. (2011). Diffusion of E centers in germanium predicted using GGA+U approach. Applied Physics Letters, 99(7) 072112.

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URL: http://apl.aip.org/resource/1/applab/v99/i7/p07211...
DOI (Digital Object Identifier) Link: http://dx.doi.org/10.1063/1.3625939
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Abstract

Density functional theory calculations (based on GGA+U approach) are used to investigate the formation and diffusion of donor-vacancy pairs (E centers) in germanium. We conclude that depending upon the Fermi energy, E centers that incorporate for phosphorous and arsenic can form in their neutral, singly negatively or doubly negatively charged states whereas with antimony only the neutral or doubly negatively charged states are predicted. The activation energies of diffusion are compared with recent experimental work and support the idea that smaller donor atoms exhibit higher diffusion activation energies.

Item Type: Journal Article
Copyright Holders: 2011 American Institute of Physics.
ISSN: 1077-3118
Extra Information: 3 pp.
Keywords: density functional theory, diffusion; elemental semiconductors; Fermi level; germanium; gradient methods; impurity-vacancy interactions; vacancies (crystal)
Academic Unit/Department: Mathematics, Computing and Technology > Engineering & Innovation
Item ID: 35242
Depositing User: Alexander Chroneos
Date Deposited: 09 Nov 2012 09:16
Last Modified: 24 Apr 2013 02:51
URI: http://oro.open.ac.uk/id/eprint/35242
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