• 文献标题:   First-principles study on effect of partially hydrogenation and fluorination on the mechanical and electronic properties of the graphene nanoribbon under tensile elastic strain
  • 文献类型:   Article
  • 作  者:   RI NC, WI JH, KIM CH, KIM JC, RI SI
  • 作者关键词:   armchair graphene nanoribbon, hydrogenation, fluorination, strain, nanoroad
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614 EI 1873-4448
  • 通讯作者地址:   Inst Phys
  • 被引频次:   3
  • DOI:   10.1016/j.cplett.2019.136698
  • 出版年:   2019

▎ 摘  要

Using the density functional theory, we investigate the effect of partially hydrogenation and fluorination on the mechanical and electronic properties of the graphene nanoribbon under strains. The results demonstrate that stress and Young's modulus of partially substituted hybrid systems by FGNR's are smaller than those by GANR's and FGANR's. However, substitutions by FGNR's increase the band gap of AGNRs more than ones by others, regardless of nanoroads and strains. Interestingly, for the hybrid system with 5-nanoroad of FGANR's, two highest valence bands near Fermi level are almost in consistence, and the band widths get narrow according to increase of strain.