First principles calculations of phenol adsorption on pristine and group III (B, Al, Ga) doped graphene layers.

We studied the doping effects on the electronic and structural properties of graphene upon interaction with phenol. Calculations were performed within the periodic density functional theory as implemented in PWscf code of the Quantum Espresso package. Graphene layers were modeled using 3 × 3 and 4 × 4 periodic supercells. Doping was explored considering boron (B), aluminum (Al) and gallium (Ga) atoms. The results showed that pristine graphene and graphene doped with B atoms interacting with phenol display similar structural and electronic properties, exhibiting weak physical interactions. However, when the doping is with Al or Ga , the results are quite different. Al and Ga doping induces a stronger interaction between the phenol molecule and the doped layer, yielding chemical adsorption. In all cases, the zero gap energy characteristic is unchanged. The Dirac lineal dispersion relation is preserved in both pristine graphene and B-doped graphene.