Chapter 11: Native and Irradiation-Induced Defects in Graphene: What Can We Learn from Atomistic Simulations?
Published:09 Jun 2011
Special Collection: 2011 ebook collection , 2011 ebook collection , 2011-2015 physical chemistry subject collection
J. Kotakoski and A. V. Krasheninnikov, in Computational Nanoscience, ed. E. Bichoutskaia, J. Hirst, K. D. Jordan, W. Thiel, and C. Lim, The Royal Society of Chemistry, 2011, ch. 11, pp. 334-376.
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Defects in graphene, a recently discovered one-atom-thick material with exceptional characteristics, may considerably alter its properties and have negative effects on the operation of graphene-based electronic devices. Defects, when deliberately created by ion and especially electron irradiation with a high spatial resolution, may also have a beneficial effect on the target. Thus the complete understanding of the energetics and dynamics of defects in graphene is required for engineering the properties of graphene-based materials and devices. In this Chapter we give an overview of the recent progress in the understanding of the role of defects in these materials. We briefly dwell on the experimental data on native and irradiation-induced defects in graphene, and give detailed account of recent simulation results for point and line defects in graphene. We also discussed at length the mechanisms of defect formation under ion and electron irradiation as revealed by atomistic computer simulations.