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Diffusion of tin in germanium: a GGA+U approach

Tahini, H.; Chroneos, A.; Grimes, R. W. and Schwingenschlögl, U. (2011). Diffusion of tin in germanium: a GGA+U approach. Applied Physics Letters, 99(16) p. 162103.

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Density functional theory calculations are used to investigate the formation and diffusion of tin-vacancy pairs (SnV) in germanium (Ge). Depending upon the Fermi energy, SnV pairs can form in neutral, singly negative, or doubly negative charged states. The activation energies of diffusion, also as function of the Fermi energy, are calculated to lie between 2.48-3.65 eV, in agreement with and providing an interpretation of available experimental work.

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; tin; vacancies (crystal)
Academic Unit/Department: Faculty of Science, Technology, Engineering and Mathematics (STEM) > Engineering and Innovation
Faculty of Science, Technology, Engineering and Mathematics (STEM)
Item ID: 35249
Depositing User: Alexander Chroneos
Date Deposited: 09 Nov 2012 10:10
Last Modified: 06 Oct 2016 20:48
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