• 文献标题:   Magnetic, electronic and optical properties of different graphene, BN and BC2N nanoribbons
  • 文献类型:   Article
  • 作  者:   GUERRA T, LEITE L, AZEVEDO S, BERNARDO BD
  • 作者关键词:   nanoribbon, hybrid material, optical conduction propertie
  • 出版物名称:   SUPERLATTICES MICROSTRUCTURES
  • ISSN:   0749-6036
  • 通讯作者地址:   Univ Fed Paraiba
  • 被引频次:   5
  • DOI:   10.1016/j.spmi.2017.03.009
  • 出版年:   2017

▎ 摘  要

Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, form, arrangement of atoms and width of nanoribbons drastically change their properties. However, magnetic, electronic and optical properties of armchair, chevron and sawtooth of graphene, BN and BC2N nanoribbons are not fully understood so far. Here, we make use of first-principles calculations based on the density functional theory (DFT) to investigate the structural, magnetic, electronic and optical properties of nanoribbons of graphene, boron nitride and BC2N with armchair edge, chevron-type and sawtooth forms. The lowest formation energies were found for the armchair and chevron nanoribbons of graphene and boron nitride. We have shown that the imbalance of carbon atoms between different sublattices generates a net magnetic moment. Chevron-type nanoribbons of BC2N and graphene showed a band gap comparable with silicon, and a high light absorption in the visible spectrum when compared to the other configurations. (C) 2017 Elsevier Ltd. All rights reserved.