Graphene/biphenylene heterostructure: Interfacial thermal conduction and thermal rectification

K Ren and Y Chen and HS Qin and WL Feng and G Zhang, APPLIED PHYSICS LETTERS, 121, 082203 (2022).

DOI: 10.1063/5.0100391

The allotrope of carbon, biphenylene, was prepared experimentally recently Fan et al., Science 372, 852-856 (2021). In this Letter, we perform first-principles simulation to understand the bonding nature and structure stability of the possible in-plane heterostructure built by graphene and biphenylene. We found that the graphene-biphenylene in- plane heterostructure only exhibits along the armchair direction, which is connected together by strong covalent bonds and energetically stable. Then, the non-equilibrium molecular dynamics calculations are used to explore the interfacial thermal properties of the graphene/biphenylene heterostructure. It is found that the graphene/biphenylene in-plane heterostructure possesses an excellent interfacial thermal conductance of 2.84 x 10(9) W & BULL;K-1 & BULL;m(-2) at room temperature. Importantly, the interfacial thermal conductance presents different temperature dependence under opposite heat flux direction. This anomalous temperature dependence results in increased thermal rectification ratio with temperature about 40% at 350 K. This work provides comprehensive insight into the graphene-biphenylene heterostructure and suggests a route for designing a thermal rectifier with high efficiency. Published under an exclusive license by AIP Publishing.

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