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Process simulation of hydrogen intercalation in epitaxial graphene on SiC(0001)

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Corresponding author: e-mail antonino.lamagna@imm.cnr.it, Phone: +39 095 5968 220, Fax: +39 095 5968 312

Abstract

We study the intercalation steps for epitaxial graphene exposed to a hydrogen-rich gaseous ambient with the aid of event-driven kinetic Monte Carlo (KMC) simulations. We appropriately formulate an ab initio calibrated KMC algorithm that generates the evolvement of the system dynamics. We discuss the kinetic stages leading to the formation of the intercalated layer and the stability of the resulting structure against the process parameters. We moreover investigate the dependence of the process timeline with respect to the concentration of defects at the surface prior to intercalation. Results complement the experiment and could serve as guidelines for future works on the intercalation of epitaxial graphene on SiC.pssb201200970-gra-0001.

Schematic representation showing the early-stage intercalation of H atoms at the interface between buffer layer and SiC(0001).

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