• 文献标题:   Prediction and theoretical investigation of new 2D and 3D periodical structures, having graphene-like bandstructures
  • 文献类型:   Article
  • 作  者:   FEDOROV AS, POPOV ZI, KUZUBOV AA, VISOTIN MA
  • 作者关键词:   dft calculation, dirac cone, graphene, nanoparticle
  • 出版物名称:   PHYSICA STATUS SOLIDI BBASIC SOLID STATE PHYSICS
  • ISSN:   0370-1972 EI 1521-3951
  • 通讯作者地址:   LV Kirenskii Inst Phys
  • 被引频次:   0
  • DOI:   10.1002/pssb.201552226
  • 出版年:   2015

▎ 摘  要

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 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