Open AccessThe effects of Stone–Wales defects on the thermal properties of bilayer armchair graphene nanoribbons
Author(s) -
Xingli Zhang,
Jinglan Zhang,
Ming Yang
Publication year - 2020
Publication title -
rsc advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.746
H-Index - 148
ISSN - 2046-2069
DOI - 10.1039/d0ra02480e
Subject(s) - anharmonicity , thermal conductivity , phonon , condensed matter physics , materials science , bilayer , graphene , graphene nanoribbons , atmospheric temperature range , thermal , molecular dynamics , non equilibrium thermodynamics , bilayer graphene , nanotechnology , chemistry , thermodynamics , computational chemistry , physics , composite material , membrane , biochemistry
We investigate the influence of Stone-Wales (S-W) defects on the thermal properties of bilayer graphene nanoribbons (BGNRs) with armchair edges by nonequilibrium molecular dynamics simulations (NEMD). It is shown that an increasing number of S-W defects leads to a significant decrease of the thermal conductivity of BGNRs at room temperature. Moreover, the AA-stacked BGNRs have significantly higher thermal conductivity than that of the AB-stacked BGNRs for all S-W defect numbers. In the temperature range of 300-700 K, the S-W defects always have a weaker effect on heat transfer of AB-stacked BGNRs than AA-stacked BGNRs, which is closely related to their weaker anharmonic effects induced by structure defects. In addition, the simulation results are further explained by performing an analysis of phonon spectrum properties and phonon vibrational modes.