DFT and MC Investigation of EDOT on Honeycomb Borophene as Potential Energy Storage Material

We present density functional theory (DFT) and Monte Carlo (MC) studies of the adsorption of an organic molecule (3,4 -ethylene dioxythiophene (EDOT)) onto a borophene nanosheet. The results obtained show that the absorbate slightly affects the Dirac cones of borophene resulting in a maximum bandgap of 0.94 eV. The presence of the molecule on the substrate induces charge redistribution and structural deformation of the molecule. This was accompanied by strong adsorption energy ranging from -1.18 to -1.38 eV at an average distance of 2.71 A. Strong dynamics was observed in terms of tilt and spin of the molecule as it is relaxed on the surface of the substrate with tilting angle ranging from 10.47 to 87.01. These aggregate features that are exhibited as the EDOT molecule interact with borophene suggest strong chemisorption and excellent electronic property.