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Formation energy and migration barrier of a Ge vacancy from ab initio studies

✍ Scribed by H.M. Pinto; J. Coutinho; V.J.B. Torres; S. Öberg; P.R. Briddon

Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
303 KB
Volume
9
Category
Article
ISSN
1369-8001

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✦ Synopsis

Here we present local density functional calculations of the formation and migration energies of a vacancy in large Ge supercells and hydrogen-terminated Ge clusters. Migration barriers for neutral (V 0 ), negatively charged (V À ) and double negatively charged (V ¼ ) vacancies were calculated by using symmetry-constrained atomic relaxations, as well as a nudged elastic band scheme. The formation energy of the neutral vacancy is estimated at 2.6 eV, whereas 0.4, 0.1 and 0.04 eV are obtained for migration barriers of V 0 , V À and V ¼ , respectively. These figures account well for the formation kinetics of vacancy-impurity complexes in Ge at cryogenic temperatures, and are also in line with measured self-diffusion activation barriers obtained at elevated temperatures.

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