Thermoelectric performance of adenine and porphine

Abstract

We investigate by first-principles calculation the thermal, electrical and thermoelectric properties of adenine and porphine molecules connected to a zigzag graphene nanoribbon (ZGNR). The results show that the phonon thermal conductance is reduced drastically in both porphine and adenine. However, their electron transport properties have different characteristics. Porphine-symmetric ZGNR exhibits different electron transport properties at negative and positive energies, leading to mutation of the transmission curves at an energy of 0 eV and a high thermoelectric figure of merit. Furthermore, the thermoelectric effect in adenine can also be greatly enhanced with the help of a carbon atom chain at the edge.