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

2011/02/03 by E. Harriet Åhlgren, E. H. Åhlgren, Jani Kotakoski +3 · 152 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Atomic physics #Boron #Boron and Carbon Nanomaterials Research #Chemical physics #Chemistry #Computational chemistry #Density functional theory #Doping #Graphene #Graphene research and applications #Ion #Ion implantation #Ion-surface interactions and analysis #Irradiation #Materials science #Molecular dynamics #Nanoelectronics #Nanotechnology #Nitrogen #Nuclear physics #Optoelectronics #Physics #Sputtering #Thin film #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.83.115424

published in Physical Review B 83(11) (American Physical Society)

arxiv created 2011/02/03 · openalex publication_date 2011/03/14 · arxiv updated 2015/03/18 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

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.

Citations

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