Simulation Study on the Impact of Defects on the Thermal Conductivity of Graphene
Graphene,as a new type of high thermal conductivity material,has tremendous potential for applications in the field of microdevice cooling.In this study,the effects of three types of defects,namely N and O modifications,as well as N doping,on the thermal conductivity of graphene were investigated using first-principles calculations.The results indicate that the reduction in thermal conductivity of graphene after the addition of defects follows the order of N modification＞O modification＞N doping.The room temperature thermal conductivities for the three types of defects are 60.7 W/(m·K),81.2 W/(m·K),and 2180 W/(m·K)respectively.After the introduction of defects,the relaxation time of low-frequency phonons is significantly reduced.The increased phonon scattering due to the disruption of the strict periodic arrangement of graphene crystals is the main cause of the substantial decrease in thermal conductivity.
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