• 文献标题:   Electronic properties of boron-rich graphene nanowiggles
  • 文献类型:   Article
  • 作  者:   MIRANDA DD, DE VASCONCELOS FM, MEUNIER V, GIRAO EC
  • 作者关键词:   graphene nanoribbon, electronic structure, heteroatom substitution, spintronic
  • 出版物名称:   COMPUTATIONAL MATERIALS SCIENCE
  • ISSN:   0927-0256 EI 1879-0801
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.commatsci.2021.110907 EA SEP 2021
  • 出版年:   2022

▎ 摘  要

A variety of graphene nanoribbons with complex edge structures have been synthesized over the last decade, including a rich set of structures where specific carbon atoms are substituted by heteroatoms. While a majority of existing studies have focused on nitrogen substitution, understanding how substitutional boron affects the electronic structure is a fundamental issue of interest, as boron is expected to offer complementary features relative to nitrogen when compared to carbon. We performed first-principles simulations to investigate the electronic properties of boron-substituted graphitic nanowiggles (GNWs). We show that the insertion of a B heteroatom induces marked changes in the electronic behavior of the nanoribbons, as well as the emergence of non-trivial spin-polarized distributions, resulting in systems with high potential for use in nanoscale devices.