Doping of graphene using ion beam irradiation and the atomic mechanism

X Wu and HY Zhao and D Yan and JY Pei, COMPUTATIONAL MATERIALS SCIENCE, 129, 184-193 (2017).

DOI: 10.1016/j.commatsci.2016.12.025

In this study, graphene doping using N ion beam irradiation is experimentally realized and the doped results are identified by X-ray photoelectron spectroscopy and Raman spectrum method. In order to explain the doping mechanism, classical molecular dynamics simulation and first principle calculation are applied to observe dynamics variation of the structure and the final steady state. Then the two-step doping mechanism is proposed to explain the experimental phenomena. Meanwhile, the optimum parameters (irradiated energy and ion dose) for getting an ideal doping piece are revealed. At last, tensile test simulations are proceeded to illuminate the mechanical properties of graphene sheets with different doping results. (C) 2016 Elsevier B.V. All rights reserved.

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