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Elsevier, Materials Science in Semiconductor Processing, 4-5(9), p. 498-502

DOI: 10.1016/j.mssp.2006.08.045

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

Journal article published in 2006 by H. M. Pinto, J. Coutinho ORCID, V. J. B. Torres, S. Öberg, P. R. Briddon
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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.