The electron transport properties and thermoelectric performance in graphene–boron–nitride-nanoribbon-based heterojunctions.

The electron transport properties and thermoelectric performance in graphene–boron–nitride-nanoribbon-based heterojunctions (GNR-BNN heterojunctions) have been studied by first-principles calculation. It is found that the electronic transport properties and thermoelectric performance properties are highly sensitive to the geometry details of the GNR-BNN heterojunction. Notably, our calculations reveal that the GNR-BNN heterojunctions not only can present obvious negative differential resistance effects, but also can present high thermoelectric figure of merit ZT: the figure-of-merit ZT will be over 1 at room temperature T = 300 K. Moreover, the thermoelectric performance is significantly enhanced by the combination of defects and alternating boron-nitride structures. Therefore, the GNR-BNN heterojunctions will provide the possibilities for designing and fabrication of multifunctional molecular device design. • GNR-BNN heterojunctions have obvious negative differential resistance effects. • GNR-BNN heterojunctions have high ZT. [Display omitted] [ABSTRACT FROM AUTHOR]