• 文献标题:   Electronic structure of covalent networks of triangular graphene flakes embedded in hBN
  • 文献类型:   Article
  • 作  者:   ZHANG H, MARUYAMA M, GAO YL, OKADA S
  • 作者关键词:   2d material, inplane heterostructure, bnc compound, flat band
  • 出版物名称:   JAPANESE JOURNAL OF APPLIED PHYSICS
  • ISSN:   0021-4922 EI 1347-4065
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.35848/1347-4065/acb51d
  • 出版年:   2023

▎ 摘  要

Covalent networks of triangular graphene flakes ([n]triangulenes) embedded in hexagonal boron nitride (hBN) were theoretically investigated using density functional theory. Our calculations reveal that the electronic structure of these in-plane heterostructures comprising B, C, and N atoms strongly depends on the arrangements of the constituent triangular graphene flakes and border atom species. Heterostructures comprising a copolymer of [n]triangulene and [m]triangulene embedded in hBN are tiny gap semiconductors or metals for which flat dispersion bands emerge near and at the Fermi level. A heterostructure comprising [3]triangulene is a semiconductor with a moderate direct gap of 0.7 eV, in which the band edges exhibit a flat band nature throughout the Brillouin zone. These flat band states are attributed to the hybridization between the non-bonding states of the triangulenes and the p(z) orbitals of the B and N atoms at the borders.