Tahini, H.; Chroneos, A.; Grimes, R. W.; Schwingenschlögl, U. and Bracht, H.
Diffusion of E centers in germanium predicted using GGA+U approach.
Applied Physics Letters, 99(7) 072112.
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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.
||2011 American Institute of Physics.
||density functional theory, diffusion; elemental semiconductors; Fermi level; germanium; gradient methods; impurity-vacancy interactions; vacancies (crystal)
||Mathematics, Computing and Technology > Engineering & Innovation
||09 Nov 2012 09:16
||24 Apr 2013 02:51
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