• 文献标题:   Electronic Structures and Optical Properties of Partially and Fully Fluorinated Graphene
  • 文献类型:   Article
  • 作  者:   YUAN S, ROSNER M, SCHULZ A, WEHLING TO, KATSNELSON MI
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW LETTERS
  • ISSN:   0031-9007 EI 1079-7114
  • 通讯作者地址:   Radboud Univ Nijmegen
  • 被引频次:   31
  • DOI:   10.1103/PhysRevLett.114.047403
  • 出版年:   2015

▎ 摘  要

In this Letter, we study the electronic structures and optical properties of partially and fully fluorinated graphene by a combination of ab initio G(0)W(0) calculations and large-scale multiorbital tight-binding simulations. We find that, for partially fluorinated graphene, the appearance of paired fluorine atoms is more favorable than unpaired atoms. We also show that different types of structural disorder, such as carbon vacancies, fluorine vacancies, fluorine vacancy clusters and fluorine armchair and zigzag clusters, will introduce different types of midgap states and extra excitations within the optical gap. Furthermore, we argue that the local formation of sp(3) bonds upon fluorination can be distinguished from other disorder inducing mechanisms which do not destroy the sp(2) hybrid orbitals by measuring the polarization rotation of passing polarized light.