High-Efficiency Thermoelectrics with Functionalized Graphene

Graphene superlattices made with chemical functionalization offer the possibility of tuning both the thermal and electronic properties via nanopatterning of the graphene surface. Using classical and quantum mechanical calculations, we predict that suitable chemical functionalization of graphene can introduce peaks in the density of states at the band edge that result in a large enhancement in the Seebeck coefficient, leading to an increase in the room-temperature power factor of a factor of 2 compared to pristine graphene, despite the degraded electrical conductivity. Furthermore, the presence of patterns on graphene reduces the thermal conductivity, which when taken together leads to an increase in the figure of merit for functionalized graphene by up to 2 orders of magnitude over that of pristine graphene, reaching its maximum ZT similar to 3 at room temperature according to our calculations. These results suggest that appropriate chemical functionalization could lead to efficient graphene-based thermoelectric materials.