Controllable healing of defects and nitrogen doping of graphene by CO and NO molecules

Wang, B.; Pantelides, S. T.

doi:10.1103/physrevb.83.245403

Title: Controllable healing of defects and nitrogen doping of graphene by CO and NO molecules

Journal Article · Wed Jun 01 00:00:00 EDT 2011 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/physrevb.83.245403· OSTI ID:1564785

Wang, B.; Pantelides, S. T.

Controllable defect healing and N-doping in graphene would be very valuable for potential device applications. Here we report first-principles molecular-dynamics simulations that suggest a procedure with fast dynamics and low thermal budget. Vacancies can be healed by sequential exposure to CO and NO molecules. A CO molecule gets adsorbed at a vacancy site and a NO molecule subsequently removes the extra O by forming NO2. Controllable N-doping can be achieved by sequential vacancy creation (e.g., by an electron beam) and subsequent exposure to NO molecules at room temperature. A combination of CO and NO molecules can potentially provide simultaneous healing and doping at a desirable ratio. The proposed strategy introduces no extra defects and is promising for graphene-based materials in radiation environments.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

OSTI ID:: 1564785

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 83, Issue 24; ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

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