Abstract
This first-principles study deals with chemical functionalization of graphene by nitrogen molecule, N2 and electron deficient boron and electron rich nitrogen atoms. The interaction of these chemical species with the graphene lattice is reflected in the electronic structure of graphene. We can obtain p-type and n-type graphene with the substitution of boron and nitrogen atoms respectively. On co-substitution of these atoms, the band gap closes. The results suggest that complementary doping is also applicable for graphene as in silicon.
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