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

Abstract

By combining classical molecular dynamics simulations and density functional theory total energy calculations, we study the possibility of doping graphene with B/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/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.

References in corpus (7)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Anomalous Doping Effects on Charge Transport in Graphene Nanoribbons
• Making a field effect transistor on a single graphene nanoribbon by selective doping
• A Two-Dimensional Carbon Semiconductor
• Electron waves in chemically substituted graphene
• Barrierless procedure for substitutionally doping graphene sheets with boron atoms: ab initio calculations

Cited by in corpus (11)

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• Ion irradiation tolerance of graphene as studied by atomistic simulations
• Implantation and atomic scale investigation of self-interstitials in graphene
• Increasing the active surface of titanium islands on graphene by nitrogen sputtering
• Symmetry-breaking supercollisions in Landau-quantized graphene
• Atomic-scale effects behind structural instabilities in Si lamellae during ion beam thinning
• Localization of metallicity and magnetic properties of graphene and of graphene nanoribbons doped with boron clusters
• Optimal boron-doped graphene substrate for glucose Raman signal enhancement