Interfacial thermal transport between graphene and diamane

Y Hong and JS Kretchmer, JOURNAL OF CHEMICAL PHYSICS, 156, 164703 (2022).

DOI: 10.1063/5.0079462

Similar to graphene, diamane is a single layer of diamond that has been investigated in recent years due to its peculiar mechanical, thermal, and electronic properties. Motivated by earlier work that showed an exceptionally high intra-plane thermal conductivity in diamane, in this work, we investigate the interfacial thermal resistance (R) between graphene and diamane using non-equilibrium classical molecular dynamics simulations. The calculated R for a pristine graphene and AB-stacked diamane at room temperature is 1.89 x 10(-7) K m(2)/W, which is comparable to other common graphene/semi-conductor bilayers. These results are understood in terms of the overlap of the phonon density of states between the graphene and diamane layers. We further explore the impact of stacking pattern, system temperature, coupling strength, in- plane tensile strain, and hydrogenation ratio on R. Intriguingly, we find that unlike single layer diamane, where the intra-plane thermal conductively is reduced by similar to 50% under 5% strain, the inter- plane thermal conductance of the graphene-diamane bilayer is enhanced by similar to 50% under 8% strain. The difference is caused by the opposite behavior between the inter- and intra-layer conductances as phonon relaxation time is decreased. The high intra-plane thermal conductivity and low inter-plane thermal resistance shows the high potential of using graphene-diamane heterostructures in electronic applications. Published under an exclusive license by AIP Publishing.

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