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

Lookup NU author(s): Professor Patrick Briddon


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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 (V0), negatively charged (V-) and double negatively charged (V=) 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 V0, V- and V=, 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. © 2006 Elsevier Ltd. All rights reserved.

Publication metadata

Author(s): Pinto HM, Coutinho J, Torres VJB, Oberg S, Briddon PR

Editor(s): C. Claeys, T. Peaker, B. Svensson, J. Vanhellemont

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: E-MRS 2006 Spring Meeting

Year of Conference: 2006

Pages: 498-502

ISSN: 1369-8001

Publisher: Materials Science in Semiconductor Processing: Pergamon


DOI: 10.1016/j.mssp.2006.08.045