MOLECULAR DYNAMICS STUDY ON PHONON TRANSPORT AND THERMAL CONDUCTIVITY IN TWO-DIMENSIONAL MATERIALS

Abstract

The recent progress in two-dimensional materials research and the long-standing thermal management issue have created a demand for greater scientific understanding of thermal transport in two-dimensional materials. Classical molecular dynamics simulation is a powerful tool for calculations of thermal conductance and phonon scattering in these materials. This thesis is devoted to classical molecular dynamics study on phonon transport and thermal conductivity in two-dimensional materials. We begin with the introduction to molecular dynamics simulation, lattice dynamics, and methods to extract phonon transport properties from simulations. In the rest part, we perform research on two-dimensional materials, including prediction of thermal conductivity of penta-graphene and phosphorene, reducing thermal conductivity of phosphorene with the phononic crystal structure, and studying the interfacial thermal resistance between suspended and encased graphene. Our work provides insight to better understand thermal transport in two-dimensional materials.