Abstract
By means of first principle calculations, we investigated the effects of the adsorption of the strong n-type dopant 4-(1,3-dimethyl-2,3-dihydro-1H-benzoimidazol-2-yl)phenyl)dimethylamine (N-DMBI) onto graphene. The adsorption of radical N-DMBI (R-N-DMBI) occurs with large adsorption energy (Eads) of 44.4 kcal/mol and induces a metallic character on graphene by shifting the Dirac point 0.6 eV below the Fermi level. The charge received by graphene can be almost completely removed and thus the metallic character may be inhibited if 2,3,5,6-tetrafluoro-7,7,8,8-tetra-cyanoquinodimethane (F4-TCNQ) is simultaneously adsorbed on any side of graphene. In effect, by doing so, the semimetallic character is recovered or a tiny gap is opened. When F4-TCNQ and radical N-DMBI are adsorbed on the same side, the molecules are strongly held together thanks to the hydrogen bond formed between the fluorine atoms of F4-TCNQ and the H of R-N-DMBI. In this case, the Eads is over 120 kcal/mol, per F4-TCNQ/R-N-DMBI pair. When the...
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