Journal
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
Volume 44, Issue 10, Pages 2016-2020Publisher
ELSEVIER
DOI: 10.1016/j.physe.2012.06.002
Keywords
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Funding
- Scientific Research Fund of the Hunan Provincial Education Department [11C0181]
- Construct Program of the Key Discipline in Hunan Province of China
- Provincial Natural Science Foundation of Hunan [11JJ9018]
- Natural Science Foundation of Guizhou Province [QKH-J[2011]2097, QKH-J[2009]2070, QKH-J[2010]2144]
- National R&D Infrastructure and Facility Development Program of Guizhou Province [QKPT[2010]4001]
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The mechanism of spontaneous doping of boron atoms into graphene is proposed from ab-initio calculations. When boron and oxygen atoms are placed beside the graphene plane, boron can substitute spontaneously carbon atom in graphene without any energy barrier. More interestingly, the mechanism of spontaneous boron doping is reversible, i.e., the boron dopant also can be removed by the similar barrier-free process. Therefore, the mechanism of doping and contra-doping in this paper should be very useful to control boron doping of graphene. (C) 2012 Elsevier B.V. All rights reserved.
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