• 文献标题:   Tarring the electronic and magnetic properties of graphene/h-BN hetero nanoribbon: A first-principles investigation
  • 文献类型:   Article
  • 作  者:   DAS T, CHAKRABARTY S, KAWAZOE Y, DAS GP
  • 作者关键词:  
  • 出版物名称:   AIP ADVANCES
  • ISSN:   2158-3226
  • 通讯作者地址:   Indian Assoc Cultivat Sci
  • 被引频次:   1
  • DOI:   10.1063/1.5030374
  • 出版年:   2018

▎ 摘  要

Inspired by the successful synthesis of phase separated in-plane graphene/h-BN heterostructures, we have explored the design of one dimensional graphene/h-BN hetero nanoribbon (G/BNNR). Using first-principles density functional based approach, the electronic and magnetic properties of the hybrid nanoribbons with mono-hydrogenated edges have been investigated for different configurations with alternative composition of C-C and B-N units in a ribbon of fixed width. Our results suggest that the electronic as well as magnetic properties of the ribbons can be regulated by varying the number of C-C (or B-N) units present in the structure. Both the hetero nanoribbons, either with N or B terminated edges, undergo a semiconductor-to-semimetal-to-metal transition with the increase in the number of C-C units for a fixed ribbon width. The spin density distribution indicates significant localization of the magnetic moments at the edge carbon atoms, that gets manifested when the number of C-C units is greater than 2 for most of the structures. (C) 2018 Author(s).