Thermal rectification via asymmetric structural defects in graphene

Abstract

Thermal rectification in defect-engineered graphene with asymmetric hole arrangements is assessed via molecular dynamics simulations. Asymmetry in two different configurations (triangular and rectangular hole arrangements) is controlled by manipulating geometrical parameters, such as hole size; effects of geometry on the resultant rectification are investigated. Filtering of phonon propagation directions by geometrical confinement, and asymmetric relaxation distance induce a difference in heat transfer depending on transport direction, or thermal rectification. Increase in porosity, which results in additional confinement and larger difference in relaxation, produces more significant thermal rectification. While a rectangular arrangement of holes results in 70% of the maximum thermal rectification, up to 78% of rectification was achieved using a triangular arrangement within 47.5 nm of graphene, which can be attributed to more effective phonon-hole boundary scattering with a triangular arrangement. This study suggests a feasible approach to create thermal rectification and enables its fine control, contributing to the development of phononic devices and enhancement of thermal system design for electronics.