Boron and nitrogen edges modify the thermal conductivity of phagraphene nanoribbons: Molecular dynamics simulations

Abstract

Phagraphene was recently identified as a low-energy two-dimensional (2D) material with distorted Dirac cones that has received increasing attention. We used molecular dynamics simulations to study the effects of modifying the edges with B and N atoms on the thermal conductivity of phagraphene. Our simulation results showed that compared with bare nanoribbons, those with modified edges have higher thermal conductivity, and the improvement in the thermal conductivity by adding nitride is more obvious. This is due to the addition of fringe atoms that weaken the bond anharmonicity, which reduces edge phonon scattering. Interestingly, under tensile strain, the thermal conductivity of bare phagraphene and edge modified nanoribbons shows different trends. In bare nanoribbons, the thermal conductivity gradually decreases with increasing strain, whereas for edge modified nanoribbons, as the strain increases, the thermal conductivity first increases and then decreases. Our research provides important value for the effects of edge modifications and tensile strain on the thermal transport of this new 2D material.