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

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.