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We design a hybrid graphene/hexagonal boron nitride superlattice monolayerand investigate its thermoelectric properties using density functional theoryand Boltzmann transport equations with the relaxation time accurately treatedby electron-phonon coupling calculations. Compared with that of pristinegraphene, the lattice thermal conductivity of the superlattice structure ismore than two orders of magnitude lower due to the enhanced three-phononscattering process originated from the mixed-bond characteristics. Besides, thecoexistence of light and heavy bands around the Fermi level leads to anultrahigh power factor along the zigzag direction, where the highest ZT valueof ~2.5 can be achieved for the n-type system at 1100 K. Moreover, it is notedthat the carrier transport near the valance band minimum is almost entirelycontributed by the graphene part of the superlattice. As a consequence, thethermoelectric performance of p-type system can be enhanced to be comparablewith that of n-type one by appropriate substitution of nitrogen atom withphosphorus, which can suppress the lattice thermal conductivity but nearly haveno influence on the hole transport.

Designing graphene/hexagonal boron nitride superlattice monolayer with high thermoelectric performance