The effects of adsorbing simple aromatic molecules on the electronic structure of graphene were systematically examined by first-principles calculations. Adsorptions of different aromatic molecules borazine (B 3 N 3 H 6 ), triazine (C 3 N 3 H 3 ), and benzene (C 6 H 6 ) on graphene have been investigated, and we found that molecular adsorptions often lead to band gap opening. While the magnitude of band gap depends on the adsorption site, in the case of C 3 N 3 H 3 , the value of the band gap is found to be up to 62.9 meV under local density approximation-which is known to underestimate the gap. A couple of general trends were noted: (1) heterocyclic molecules are more effective than moncyclic ones and (2) the most stable configuration of a given molecule always leads to the largest band gap. We further analyzed the charge redistribution patterns at different adsorption sites and found that they play an important role in controling the on/off switching of the gap-that is, the energy gap is opened if the charge redistributes to between the C-C bond when the molecule is adsorbing on graphene. These trends suggest that the different ionic ability of two atoms in heterocyclic molecules can be used to control the charge redistribution on graphene and thus to tune the gap using different adsorption conditions.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films