Thermal transport in pristine and defective two-dimensional polyaniline ([formula omitted

Abstract

Two-dimensional polyaniline (2D-PANI) with semiconductor properties, a single crystalline carbon nitride with a stoichiometry of C3N, has attracted a lot of interest after its successful synthesis. In this study, the thermal transport properties in pristine and defective 2D-PANI were explored by extensive molecular dynamics (MD) simulations. Results based on three different versions of the MD method consistently showed that the lattice thermal conductivity of the pristine 2D-PANI is up to around 2000Wm−1K−1. It decreases significantly after the introduction of structural defects and is essentially in a low-power law with the defects concentration. In addition, the difference in the weakening of thermal conductivity between vacancy and topological defects stems mainly from their respective differential effects on the low-frequency out-of-plane phonons. Remarkably, it also reveals the potential mutual constraints between anharmonic phonon-phonon scattering and phonon-defect scattering. These findings provide guidance for the thermal management of 2D-PANI-based electronic devices and are also expected to advance their application in the field of thermal design of nanomaterials.