Improved thermal stability and tunable interfacial thermal resistance in a phosphorene/hBN bilayer heterostructure

T Li, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 131, 114761 (2021).

DOI: 10.1016/j.physe.2021.114761

Two-dimensional (2D) van der Waals heterostructures have drawn intense interest due to their numerous outstanding properties and are considered as promising candidates for future generations of nanodevices. Thermal behaviors of these heterostructures are of great significance to the functional performance of the devices. In this work, molecular dynamics simulations are performed to investigate the thermal stability of phosphorene and interface thermal transport in a phosphorene/hBN bilayer heterostructure. The thermally stable temperature of phosphorene increases 40 K in the bilayer heterostructure compared to that of independent phosphorene. Interfacial thermal resistance R between phosphorene and hBN is characterized by using a transient heating technique and the obtained R values, based on the lumped heat-capacity model and the energy decay curve, respectively, are in agreement at temperatures from 50 K to 350 K. The predicted R is about 8.6 ? 10-8 Km2W-1 at room temperature and R decreases monotonically with both system temperature and interface coupling strength, which is attributed to several factors, including increased phonon populations, enhanced inelastic scattering, and strengthened phonon couplings between layers as well as between in-plane/out-of-plane modes in hBN. Phonon spectra analysis elucidates that the heat transport channels across phosphorene/hBN interface are mainly provided by the couplings between phonons in phosphorene and low-frequency phonons in hBN, which is the active frequency of the out-of-plane phonons in hBN.

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