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Modelling (100) hydrogen-induced platelets in silicon with a multi-scale molecular dynamics approach

: Moras, G.; Ciacchi, L.C.; Csanyi, G.; Vita, A. de

Postprint urn:nbn:de:0011-n-702560 (1.8 MByte PDF)
MD5 Fingerprint: 4992c4d74832a16f293d17647c50d480
Erstellt am: 10.4.2009

Estreicher, S.K.:
24th International Conference on Defects in Semiconductors 2007. Proceedings : Held in Albuquerque, NM, USA, 22 - 27 July 2007
Amsterdam: Elsevier, 2007 (Physica: B, Condensed matter 401/402.2007)
International Conference on Defects in Semiconductors (ICDS) <24, 2007, Albuquerque/NM>
Konferenzbeitrag, Zeitschriftenaufsatz, Elektronische Publikation
Fraunhofer IWM ()
hydrogen-related platelet; smart cut; silicon; molecular dynamic; hybrid method

We introduce a multiscale molecular dynamics (MD) approach to study the thermal evolution of (100) hydrogen-induced platelets (HIPs) in silicon. The HIPs are modelled by 10 nm long planar defects in a periodically repeated crystalline model system containing are stabilized by saturating the resulting surface dangling bonds with hydrogen atoms. The time evolution of the defects is studied by finite-temperature MD using the Learn On The Fly (LOTF) technique. This hybrid scheme allows us to perform accurate density-functional-tight-binding (DFTB) force calculations only on the chemically reactive platelet zone, while the surrounding silicon crystal is described by the Stillinger-Weber (SW) classical potential. Reliable dynamical trajectories are obtained by choosing the DFTB zone in a way which minimizes the errors on the atomic forces.