First-principles calculations on the structure of hydrogen aggregates in silicon and diamond

Martsinovich, N, Heggie, M I and Ewels, C P (2003) First-principles calculations on the structure of hydrogen aggregates in silicon and diamond. Journal of Physics Condensed Matter, 15 (39). S2815-S2824. ISSN 09538984

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Abstract

We report the results of first-principles calculations on the early stages of hydrogen aggregation in silicon and diamond. We demonstrate that the hydrogenated glide dislocation dipole is the preferred structure for small numbers of H atoms in silicon and that it expands by dislocation glide, with hydrogen condensing in the shuffle plane between the dislocations. This structure is a good candidate for the initial stage in the development of hydrogen-induced platelets. We investigate the effect of shear and dilation on the energies of hydrogenated structures and compare the relative stabilities of these structures in silicon and diamond. We describe the method of determination of the Burgers vectors of dilation and shear for the dislocation dipoles by varying the lattice vectors of their supercells.

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: Malcolm Heggie
Date Deposited: 06 Feb 2012 19:46
Last Modified: 23 Mar 2012 15:21
URI: http://sro.sussex.ac.uk/id/eprint/22110
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