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.

DOI: https://doi.org/10.1063/1.3625939

URL: http://apl.aip.org/resource/1/applab/v99/i7/p07211...

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.

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