• 文献标题:   ELECTRONIC STRUCTURE OF GRAPHENE AND GERMANENE BASED ON DOUBLE HEXAGONAL STRUCTURE
  • 文献类型:   Article
  • 作  者:   NAJI S, BELHAJ A, LABRIM H, BENYOUSSEF A, EL KENZ A
  • 作者关键词:   carbon germanium atomic material, hexagonal geometry, ab initio calculation, lie group theory
  • 出版物名称:   MODERN PHYSICS LETTERS B
  • ISSN:   0217-9849 EI 1793-6640
  • 通讯作者地址:   Univ Mohammed V Agdal
  • 被引频次:   7
  • DOI:   10.1142/S0217984913502126
  • 出版年:   2013

▎ 摘  要

In this paper, we study the electronic structure of monolayer materials based on a double hexagonal geometry with (1x1) and (root 3 x root 3)R30 degrees superstructures. Inspired from the two-dimensional root system of an exceptional Lie algebra called G(2), this hexagonal atomic configuration involves two hexagons of unequal side length at angle 30 degrees. The principal unit hexagonal cell contains twelve atoms instead of the usual configuration involving only six ones relying only on the (1 x 1) superstructure. Using ab initio calculations based on FPLO9.00-34 code, we investigate numerically the graphene and the germanene with the double hexagonal geometry. In particular, we find that the usual electronic properties and the lattice parameters of such materials are modified. More precisely, the lattice parameters are increased. It has been shown that, in the single hexagonal geometry, the grapheme and the germanene behave as a gapless semiconductor and a semi-metallic, respectively. In double hexagonal geometry however, both materials becomes metallic.