Impact of vacancies on the thermal conductivity of graphene nanoribbons: A molecular dynamics simulation study

M Noshin and AI Khan and IA Navid and HMA Uddin and S Subrina, AIP ADVANCES, 7, 015112 (2017).

DOI: 10.1063/1.4974996

Equilibrium molecular dynamics simulation using 2nd generation Reactive Bond Order interatomic potential has been performed to model the thermal transport of nanometer sized zigzag defected graphene nanoribbons (GNRs) containing several types of vacancies. We have investigated the thermal conductivity of defected GNRs as a function of vacancy concentration within a range of 0.5% to 5% and temperature ranging from 300K to 600K, along with a comparative analysis of those for pristine GNRs. We find that, a vacancy concentration of 0.5% leads to over 90% reduction in the thermal conductivity of GNRs. At low defect concentration, the decay rate is faster but ceases gradually at higher defect concentration. With the increasing temperature, thermal conductivity of defected GNRs decreases but shows less variation in comparison with that of pristine GNRs at higher temperatures. Such comprehensive study on several vacancy type defects in GNRs can provide further insight to tune up the thermal transport characteristics of low dimensional carbon nanostructures. This eventually would encourage the characterization of more stable thermal properties in thermal devices at an elevated temperature as well as the potential applicability of GNRs as thermoelectrics. (C) 2017 Author(s).

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