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Title: Ab initio modeling of graphene layer functionalized with boron and nitrogen

We present a computational study of the phenomenon of opening the band gap in graphene by means of functionalization with boron and nitrogen atoms. For most of the considered structures, we observe a nonzero energy gap with the width slightly dependent on the concentration of the substituent atoms. Additionally, elastic properties for graphene functionalized with B/N atoms for concentrations of 2% and 4% have been predicted. N-substitution almost does not influence the elastic moduli of graphene, while changes caused by B-substitution are more remarkable.
Authors:
; ;  [1]
  1. Faculty of Physics, University of Warsaw, ul. Hoża 69, PL-00-681 Warszawa (Poland)
Publication Date:
OSTI Identifier:
22261762
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1566; Journal Issue: 1; Conference: ICPS 2012: 31. international conference on the physics of semiconductors, Zurich (Switzerland), 29 Jul - 3 Aug 2012; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 77 NANOSCIENCE AND NANOTECHNOLOGY; BORON; ELASTICITY; ENERGY GAP; GRAPHENE; NITROGEN; SIMULATION