Journal
PHYSICAL REVIEW B
Volume 83, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.115424
Keywords
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Funding
- Academy of Finland
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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 (similar to 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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