In situ boron or nitrogen doping in chemical vapor deposition growth of graphene on Cu (111) surface was extensively investigated by first-principles calculations. It was found that, during graphene growth, both boron and nitrogen atoms can be incorporated onto the graphene edge by overcoming the medium barriers of 1.50 and 1.95 eV, respectively. And, once a boron or nitrogen atom has been embedded into a graphene front, it is very difficult to be replaced by a carbon atom, which implies that the high concentration boron or nitrogen doping can be easily achieved. Besides, we also found that the boron-nitrogen co-doping during graphene growth is energetically more favorable and boron nitrogen domains in graphene can be easily formed if both boron and nitrogen atoms appear during graphene growth.
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