Paper detail

Visualizing influence of point defects on electronic band structure of graphene

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