Prediction and theoretical investigation of new 2D and 3D periodical structures, having graphene-like bandstructures

Описание

Тип публикации: статья из журнала

Год издания: 2015

Идентификатор DOI: 10.1002/pssb.201552226

Ключевые слова: DFT calculations, Dirac cones, graphene, nanoparticles, DFT calculations, Dirac cones, Graphene, Nanoparticles

Аннотация: A new family of planar nanostructures having graphene-like electronic band structure is theoretically investigated by density functional theory (DFT). Based on general perturbation theory and a tight-binding model, it was shown that graphene-like planar structures, consisting of identical nanoparticles with relatively weak contactsПоказать полностьюbetween them, should have an electronic band structure with Dirac cones. Two such structures, consisting of 71- or 114-silicon atom nanoparticles, were investigated by DFT using VASP software package. The band-structure calculations show the presence of Dirac cones with electron group velocity equal to 1.05 x 10(5) and 0.53 x 10(5) m/s, respectively. By generalizing the theory, a new family of 3D structures having intersecting areas with linear dispersion in the band structures was derived. As an example, the band structure of identical 25-atom silicon nanoclusters arranged in a simple cubic lattice was calculated. It was shown that the band structure has features similar to the Dirac cones. (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Издание

Журнал: PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Выпуск журнала: Vol. 252, Is. 11

Номера страниц: 2407-2411

ISSN журнала: 03701972

Место издания: WEINHEIM

Издатель: WILEY-V C H VERLAG GMBH

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