• 文献标题:   Defective graphene domains in boron nitride sheets
  • 文献类型:   Article, Proceedings Paper
  • 作  者:   DOS SANTOS RM, SANTOS RB, NETO BGE, SILVA GME, RIBEIRO LA
  • 作者关键词:   graphene, boron nitride, domain, defect, heterostructure
  • 出版物名称:   JOURNAL OF MOLECULAR MODELING
  • ISSN:   1610-2940 EI 0948-5023
  • 通讯作者地址:   Univ Brasilia
  • 被引频次:   3
  • DOI:   10.1007/s00894-019-4093-5
  • 出版年:   2019

▎ 摘  要

Novel two-dimensional materials have emerged as hybrid structures that combine graphene and hexagonal boron nitride (h-BN) domains. During their growth process, structural defects such as vacancies and change of atoms connectivity are unavoidable. In the present study, we use first-principle calculations to investigate the electronic structure of graphene domains endowed with a single carbon atom vacancy or Stone-Wales defects in h-BN sheets. The results show that both kinds of defects yield localized states within the bandgap. Alongside this change in the bandgap configuration, it occurs a splitting of the spin channels in such a way that electrons with up and down spins populate different energy levels above and below the Fermi level, respectively. Such a spin arrangement is associated to lattice magnetization. Stone-Wales defects solely point to the appearance of new intragap levels. These results demonstrated that vacancies could significantly affect the electronic properties of hybrid graphene/h-BN sheets.