Molecular Dynamics Simulations of Ion-Bombarded Graphene

EP Bellido and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 4044-4049 (2012).

DOI: 10.1021/jp208049t

Using molecular dynamics simulations and a hybrid Tersoff-ZBL potential, the effects of irradiating graphene with a carbon ion at several positions and several energies from 0.1 eV to 100 keV are studied. The simulations show four, types of processes: absorption, reflection, transmission, and vacancy formation. At energies below 10 eV, the dominant process is reflection; between 10 and 100 eV, it is absorption; and between 100 eV and 100 keV, the dominant process is transmission. Vacancy formation is a low-probability process that takes place at energies above 30 eV. Three types of defects are found: adatom, single vacancy, and 5-8-5 defect formed from a double-vacancy defect. The simulations provide a fundamental understanding of the graphene carbon bombardment and the parameters to develop graphene devices by controlling defect formation.

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