DFT simulation of polymer(s) on graphene: Polymer conformation and adhesion energy considerations

Many technological applications of graphene and graphene device fabrication often involve a polymer assisted transfer technique. Despite the simplicity and robustness of this process, graphene properties could be modulated by remaining polymer residues on graphene's surface. Many efforts have been made to address the polymer contamination problem by proper choice of polymer when interaction with graphene is reduced but still enough to use it as a sacrificial layer. Here, the role of polymer conformation and the surface energy of two polymers on graphene was determined by using DFT simulations. A quantitative analysis of the adhesion ability of a dimer of polymethyl methacrylate and angelica lactone dimer is performed by a comparison of their respective binding energies and adhesion energy per unit area to graphene. This area corrected binding energy allows the direct comparison of simulated results to experimental values of adhesion energy defined from contact angle measurements.