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

journal contribution
posted on 2023-06-07, 23:58 authored by N Martsinovich, M I Heggie, C P Ewels
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.

History

Publication status

  • Published

Journal

Journal of Physics Condensed Matter

ISSN

09538984

Issue

39

Volume

15

Page range

S2815-S2824

Department affiliated with

  • Chemistry Publications

Full text available

  • No

Peer reviewed?

  • Yes

Legacy Posted Date

2012-02-06

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