Tunable thermal rectification in graphene nanoribbons through defect engineering: A molecular dynamics study

Abstract

Using non-equilibrium molecular dynamics, we show that asymmetrically defected graphene nanoribbons (GNR) are promising thermal rectifiers. The optimum conditions for thermal rectification (TR) include low temperature, high temperature bias, ∼1% concentration of single-vacancy or substitutional silicon defects, and a moderate partition of the pristine and defected regions. TR ratio of ∼80% is found in a 14-nm long and 4-nm wide GNR at a temperature of 200 K and bias of 90 K, where heat conduction is in the ballistic regime since the bulk effective phonon mean-free-path is around 775 nm. As the GNR length increases towards the diffusive regime, the TR ratio decreases and eventually stabilizes at a length-independent value of about 3%–5%. This work extends defect engineering to 2D materials for achieving TR.