title: Visualizing the influence of point defects on the electronic band structure of graphene.
abstract: 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.
authors.affiliation: School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), PO Box 19395-5531, Tehran, Iran.
authors.forename: M
authors.initials: M
authors.lastname: Farjam
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D004581:Electronics; D006108:Graphite / Q000737:chemistry*; D008956:Models, Chemical; D049329:Nanostructures / Q000737:chemistry*; D010316:Particle Size; D056951:Photoelectron Spectroscopy
chemical_list: D006108:Graphite