• 文献标题:   Non-regular hexagonal 2D carbon, an allotrope of graphene: a first-principles computational study
  • 文献类型:   Article
  • 作  者:   IYAKUTTI K, SURYA VJ, LAKSHMI I, RAJESWARAPALANICHAMY R, KAWAZOE Y
  • 作者关键词:   nonregular hexagon, 2d dirac carbon, graphene, density functional theory, band structure, semiconductor
  • 出版物名称:   JOURNAL OF MOLECULAR MODELING
  • ISSN:   1610-2940 EI 0948-5023
  • 通讯作者地址:   SRM Inst Sci Technol
  • 被引频次:   0
  • DOI:   10.1007/s00894-020-04412-6
  • 出版年:   2020

▎ 摘  要

In a first principle computational study, using density functional theory, we have identified four types of 2D carbon sheets, similar to graphene, made entirely of non-regular hexagons. In one case, we get a structure where the non-regular hexagons have four sides of length d(1) = 1.416 angstrom and two sides of length d(2) = 1.68 angstrom. Next case, in the non-regular hexagons the side d(1) (two times) and d(2) (four times) are exchanged. In two other cases, the non-regular hexagons have three pairs (opposite sides) of different lengths (d(1) = 1.529 angstrom, d(2) = 1.567 angstrom, and d(3) = 1.612 angstrom; d(1) = 1.387 angstrom, d(2) = 1.348 angstrom, and d(3) = 1.387 angstrom). By propper choice of the non-regular hexagon sides, one could arrive at a 2D carbon system like graphene, but with a tunable band gap. The structure is more stable when the system has more number of regular C-C bonds than the longer C-C bonds. Due to its non-regular hexagons, special atomic configuration, this system may have, like graphene, unusual properties. It is semiconducting, and there is no need to functionalize it for opening the band gap as is the case with graphene.