• 文献标题:   Visualizing the influence of point defects on the electronic band structure of graphene
  • 文献类型:   Article
  • 作  者:   FARJAM M
  • 作者关键词:   band structure, defect, graphene, unfolding
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984 EI 1361-648X
  • 通讯作者地址:   Inst Res Fundamental Sci IPM
  • 被引频次:   10
  • DOI:   10.1088/0953-8984/26/15/155502
  • 出版年:   2014

▎ 摘  要

The supercell approach enables us to treat the electronic structure of defective crystals, but the calculated energy bands are too complicated to understand or compare with angle-resolved photoemission spectra because of inevitable zone folding. We discuss how to visualize supercell band structures more effectively by incorporating unfolded spectral weights and orbital decompositions into them. We then apply these ideas to gain a better understanding of the band structure of graphene containing various types of point defects, including nitrogen impurity, hydrogen adsorbate, vacancy defects and the Stone-Wales defect.