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Density-functional theory calculations on H defects in Si
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posted on 2023-06-08, 05:44 authored by N Martsinovich, A L Rosa, M I Heggie, C P Ewels, P R BriddonWe use first principles calculations and elasticity theory to study hydrogen aggregation in silicon. We discuss possible structures of small hydrogen complexes containing 4-12 H atoms and demonstrate that the lowest-energy structure is the hydrogenated glide dislocation loop. We employ elasticity theory of dislocation interaction to show that the dislocation loop is likely to grow in one dimension forming the dislocation dipole. Extending the study to larger numbers of H, we show that the hydrogenated glide dislocation dipole is favoured for H aggregates infinite in one dimension. We discuss the route for its expansion leading to the formation of two-dimensional H aggregates or platelets.
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Publication status
- Published
ISSN
09214526External DOI
Volume
340-34Page range
654-658Presentation Type
- paper
Event name
Proceedings of the 22nd International Conference on Defects in (ICDS-22Event type
conferenceDepartment affiliated with
- Chemistry Publications
Notes
Publish in: Physica B: Condensed MatterFull text available
- No
Peer reviewed?
- Yes
Legacy Posted Date
2012-02-06Usage metrics
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