The structure and properties of vacancies in Si nano-crystals calculated by real-space pseudopotential methods

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dc.creatorBeckman, S. P.
dc.creatorChelikowsky, James R.
dc.date2007-10-10
dc.date.accessioned2026-07-07T08:35:32Z
dc.date.available2026-07-07T08:35:32Z
dc.descriptionThe structure and properties of vacancies in a 2 nm Si nano-crystal are studied using a real space density functional theory/pseudopotential method. It is observed that a vacancy's electronic properties and energy of formation are directly related to the local symmetry of the vacancy site. The formation energy for vacancies and Frenkel pair are calculated. It is found that both defects have lower energy in smaller crystals. In a 2 nm nano-crystal the energy to form a Frenkel pair is 1.7 eV and the energy to form a vacancy is no larger than 2.3 eV. The energy barrier for vacancy diffusion is examined via a nudged elastic band algorithm.
dc.identifierhttps://arxiv.org/abs/0710.2099
dc.identifierhttp://arxiv.org/abs/0710.2099
dc.identifierdoi:10.1016/j.physb.2007.09.016
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/139778
dc.subjectMaterials Science
dc.titleThe structure and properties of vacancies in Si nano-crystals calculated by real-space pseudopotential methods
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