Enhanced thermoelectric properties of the AGNR-GYNR heterojunctions

By using first-principle calculations combining with nonequilibrium Green's function method, we have systematically investigated the electron transport and thermoelectric properties for an armchair-edge graphene nanoribbon (AGNR)/graphyne nanoribbon (GYNR) heterojunction with different edges and types of GYNRs. The results show that the phonon transport is dramatically suppressed by a few times of magnitude due to the phonon scattering by the AGNR-GYNR interface. Moreover, it is found that the enhancement of ZT can be effectively tuned by edges and types of GYNR, which offers an effective way to improve the thermoelectric performance of heterojunctions by choosing optimal edges and types of GYNR.