• 文献标题:   Band gap modulation of Janus graphene nanosheets by interlayer hydrogen bonding and the external electric field: a computational study
  • 文献类型:   Article
  • 作  者:   LI F, LI YF
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF MATERIALS CHEMISTRY C
  • ISSN:   2050-7526 EI 2050-7534
  • 通讯作者地址:   Nanjing Normal Univ
  • 被引频次:   31
  • DOI:   10.1039/c5tc00013k
  • 出版年:   2015

▎ 摘  要

In this work, density functional theory computations with van der Waals (vdW) corrections revealed the existence of rather strong C-H center dot center dot center dot F-C hydrogen bonding between hydrofluorinated graphene (HGF) monolayers, which have Janus-like geometrics. Interestingly, the individual HGF monolayer is semiconducting with a direct energy gap of 2.82 eV while the HGF bilayer is metallic in its most stable stacking pattern. Especially, applying an external electric field can effectively open a band gap for HGF bilayer, and correspondingly cause a metallic-semiconducting transition. These results open up opportunities in fabricating electronic and optoelectronic devices based on HGF nanosheets, and call for more usage of the weak interactions for band structure engineering.