Abstract:
Recently, the stanene (Sn) / hexagonal boron nitride (h-BN) van der Waals heterostructure(vdW) has garnered significant attention among the scientific community due to its distinctiveelectricalandopticalcharacteristics.Despitethepromisingpotentialofthisheterostructure,its in-plane phonon thermal conductivity (PTC) and interfacial thermal resistance (ITR)remain unexplored.In this study, we employ molecular dynamics (MD) simulations toexplore the thermal characteristics of this heterostructure, revealing an ITR of approximately7×10−8K•m2/W and a PTC of about 37.1 W/m•K for a 30×10 nm2Sn/h-BN nanosheet atroom temperature. We further investigate the influence of several key parameters—includingnanosheet size (ranging from 10nm to 400nm), temperature (spanning from 100K to600K),vacancyconcentration(0.25%to2%),contactpressure(0.5to20),andmechanicaltensile strain (1% to 5%) in both uniaxial and biaxial directions—on the modulation ofthese thermal properties. Our findings reveal that with increasing nanosheet size, the in-plane phonon thermal conductivity (PTC) gradually rises, while the interfacial thermalresistance (ITR) consistently decreases.The results further demonstrate that increasingtemperature, contact pressure, and defect concentration tend to reduce both PTC and ITR,whereas mechanical strain notably enhances both properties. To elucidate these behaviors,wecalculatethePhononDensityofStates(PDOS)profilesofboththeh-BNandSnlayers.All these parameters collectively change the PDOS profiles of the individual Sn and h-BNmonolayers, thereby influencing their thermal properties.This work will provide boththeoretical support and logical guidelines for modulating thermal resistance and in-planethermal conductivity across diverse dissimilar material interfaces, which will be necessaryfor the development of advanced nanodevices used in next-generation nanoelectronics,nanophotonic,andoptoelectronicsapplications.