Prediction and theoretical investigation of new 2D and 3D periodical structures, having graphene-like bandstructures
URI (for links/citations):http://elib.sfu-kras.ru/handle/2311/33252
Fedorov, A. S.
Popov, Z. I.
Kuzubov, A. A.
Visotin, M. A.
Институт цветных металлов и материаловедения
Кафедра физической и неорганической химии
Journal Name:Physica Status Solidi (B): Basic Research
Journal Quartile in Scopus:Q2
Bibliographic Citation:Fedorov, A. S. Prediction and theoretical investigation of new 2D and 3D periodical structures, having graphene-like bandstructures [Текст] / A. S. Fedorov, Z. I. Popov, A. A. Kuzubov, M. A. Visotin // Physica Status Solidi (B): Basic Research. — 2015. — Т. 252 (№ 11). — С. 2407-2411
Текст статьи не публикуется в открытом доступе в соответствии с политикой журнала.
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 contacts between 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 1.05 105 and 0.53 105 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.