Ab initio modeling of graphene layer functionalized with boron and nitrogen

Journal Article · Wed Dec 04 00:00:00 EST 2013 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4848326· OSTI ID:22261762

Woińska, Magdalena; Milowska, Karolina; Majewski, Jacek A. ^[1]

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1. Faculty of Physics, University of Warsaw, ul. Hoża 69, PL-00-681 Warszawa (Poland)

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.

• OSTI ID: 22261762
• Journal Information: AIP Conference Proceedings, Vol. 1566, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
77 NANOSCIENCE AND NANOTECHNOLOGY
BORON
ELASTICITY
ENERGY GAP
GRAPHENE
NITROGEN
SIMULATION