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

TL;DR

This study uses molecular dynamics and density functional theory to explore low-energy ion irradiation as a method for doping graphene with boron and nitrogen, achieving significant substitution probabilities and defect engineering.

Contribution

It introduces a combined simulation approach to optimize ion energies for effective B/N doping and defect creation in graphene.

Findings

Optimal irradiation energy is 50 eV for doping.

Substitution probabilities are 55% for N and 40% for B.

Identifies a swift chemical sputtering mechanism for N at ~125 eV.

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.