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