Thermal Conductivity of Two Types of 2D Carbon Allotropes: a Molecular Dynamics Study

Abstract

The thermal properties of the two novel 2D carbon allotropes with five-five-eight-membered rings are explored using molecular dynamics simulations. Our results reveal that the thermal conductivity increases monotonically with increasing size. The thermal conductivities of infinite sizes are obtained by linear relationships of the inverse length and inverse thermal conductivity. The converged thermal conductivity obtained by extrapolation in the reverse non-equilibrium molecular dynamics method is found to be in reasonable agreement with that in the equilibrium molecular dynamics method. The much lower thermal conductivity, compared with graphene, is attributed to the lower phonon group velocity and phonon mean free path. Temperature and strain effects on thermal conductivity are also explored. The thermal conductivity decreases with increasing temperature and it can also be tuned through strain engineering in a large range. The effect of strain on TC is well explained by spectra analysis of phonon vibration. This study provides physical insight into thermal properties of the two carbon allotropes under different conditions and offers design guidelines for applications of novel two-dimensional carbon allotropes related devices.