Atomistic simulations of the implantation of low-energy boron and nitrogen ions into graphene

E. H. Åhlgren, J. Kotakoski, and A. V. Krasheninnikov
Phys. Rev. B 83, 115424 – Published 14 March 2011

Abstract

By combining classical molecular dynamics simulations and density-functional-theory total-energy calculations, we study the possibility of doping graphene with B and N atoms using low-energy ion irradiation. Our simulations show that the optimum irradiation energy is 50 eV with substitution probabilities of 55% for N and 40% for B. We further estimate probabilities for different defect configurations to appear under B and N ion irradiation. We analyze the processes responsible for defect production and report an effective swift chemical sputtering mechanism for N irradiation at low energies (~125 eV), which leads to production of single vacancies. Our results show that ion irradiation is a promising method for creating hybrid C-B/N structures for future applications in the realm of nanoelectronics.

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  • Received 22 December 2010

DOI:https://doi.org/10.1103/PhysRevB.83.115424

©2011 American Physical Society

Authors & Affiliations

E. H. Åhlgren1, J. Kotakoski1,*, and A. V. Krasheninnikov1,2

  • 1Department of Physics, University of Helsinki, Post Office Box 43, FIN-00014 Helsinki, Finland
  • 2Department of Applied Physics, Aalto University, Post Office Box 1100, FIN-00076 Helsinki, Finland

  • *jani.kotakoski@iki.fi

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Vol. 83, Iss. 11 — 15 March 2011

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