• 文献标题:   Structural, electronic and magnetic properties of chevron-type graphene, BN and BC2N nanoribbons
  • 文献类型:   Article
  • 作  者:   GUERRA T, AZEVEDO S, KASCHNY JR
  • 作者关键词:   chevrontype nanoribbon, firstprinciples calculation, graphene, bn bc2n nanoribbon
  • 出版物名称:   JOURNAL OF SOLID STATE CHEMISTRY
  • ISSN:   0022-4596 EI 1095-726X
  • 通讯作者地址:   Univ Fed Paraiba
  • 被引频次:   2
  • DOI:   10.1016/j.jssc.2017.02.008
  • 出版年:   2017

▎ 摘  要

Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, arrangement of atoms and width of nanoribbons drastically change their properties. Boronnitrogencarbon nanoribbons properties are not fully understood so far. In the present contribution it was investigated the structural, electronic and magnetic properties of chevron-type carbon, boron nitride and BC2N nanoribbons, using first-principles calculations. The results indicate that the structural stability is closely related to the discrepancies in the bond lengths, which can induce structural deformations and stress. Such nanoribbons present a wide range of electronic behaviors, depending on their composition and particularities of the atomic arrangement. A net magnetic moment is found for structures that present carbon atoms at the nanoribbon borders. Nevertheless, the calculated magnetic moment depends on the peculiarities of the symmetric arrangement of atoms and imbalance of carbon atoms between different sublattices. It was found that all structures which have a significant energy gap do not present magnetic moment, and vice-versa. Such result indicates the strong correlation between the electronic and magnetic properties of the chevron-type nanoribbons.