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

H. A. Tahini, H. Bracht, Alexander Chroneos, R. W. Grimes, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

75 Scopus citations

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 diffusionactivation energies.
Original languageEnglish (US)
Pages (from-to)072112
JournalApplied Physics Letters
Volume99
Issue number7
DOIs
StatePublished - Aug 18 2011

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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