Thermal Conductivity of Defective Graphene Oxide: A Molecular Dynamic Study

Y Yang and J Cao and N Wei and DH Meng and LN Wang and GH Ren and RX Yan and N Zhang, MOLECULES, 24, 1103 (2019).

DOI: 10.3390/molecules24061103

In this paper, the thermal properties of graphene oxide (GO) with vacancy defects were studied using a non-equilibrium molecular dynamics method. The results showed that the thermal conductivity of GO increases with the model length. A linear relationship of the inverse length and inverse thermal conductivity was observed. The thermal conductivity of GO decreased monotonically with an increase in the degree of oxidation. When the degree of oxidation was 10%, the thermal conductivity of GO decreased by similar to 90% and this was almost independent of chiral direction. The effect of vacancy defect on the thermal conductivity of GO was also considered. The size effect of thermal conductivity gradually decreases with increasing defect concentration. When the vacancy defect ratio was beyond 2%, the thermal conductivity did not show significant change with the degree of oxidation. The effect of vacancy defect on thermal conductivity is greater than that of oxide group concentration. Our results can provide effective guidance for the designed GO microstructures in thermal management and thermoelectric applications.

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