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Prediction and theoretical investigation of new 2D and 3D periodical structures, having graphene‐like bandstructures
Author(s) -
Fedorov A. S.,
Popov Z. I.,
Kuzubov A. A.,
Visotin M. A.
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201552226
Subject(s) - graphene , materials science , nanotechnology
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 × 10 5 and 0.53 × 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.