Thermal rectification in restructured graphene with locally modulated temperature dependence of thermal conductivity

Abstract

We study thermal rectification (TR) in a selectively restructured graphene by performing deviational phonon Monte Carlo (MC) simulations with frequency-dependent phonon transport properties obtained from first principles. The restructuring is achieved by introducing vacancy defects in a portion of graphene. The defects significantly change phonon transport properties, resulting in a modulation of temperature dependence of thermal conductivity. With this modulated temperature dependence, we predict TR ratio through a Fourier's-law-based iterative scheme (FIS), where heat flow through the system is analyzed by solving the Fourier's law of heat conduction with spatially varying temperature-dependent thermal conductivity. To identify structure parameters for maximal TR ratio, we investigate the influence of defect size, volume percentage of defects, and system (consisting of defective and nondefective regions) length through FIS analysis. As a result, we find that the TR ratio is mainly a function of length of defective and nondefective regions and volume percentage of defect, and it is mostly independent of defect size. A longer (of the order of 10 \ensuremath{\mu}m) nondefective side, coupled to a shorter (of the order of 100 nm) defective side, can lead to large TR ratios. Finally, MC simulation for the restructured graphene (full system) is performed to verify the predictions from FIS analysis. The full system calculations give similar trends but with enhanced TR ratios up to 70% for the temperature range of 200--500 K.