Strain-Engineered Thermal Transport at One- to Two-Dimensional Junctions in 3D Nanostructures

In the present study, molecular dynamics simulations with three interatomic potentials (Polymer Consistent Force Field, Adaptive Intermolecular Reactive Empirical Bond Order, and Tersoff) are employed to investigate strain-dependent interfacial thermal resistance across one-dimensional to two-dimensional junctions. Carbon nanotube–graphene junctions exhibit exceptionally low interfacial resistances (1.69–2.37 × 10−10 K·m2/W at 300 K)—two to three orders of magnitude lower than conventional metal–dielectric interfaces. Strain-dependent behavior is highly potential-dependent, with different potentials showing inverse, positive, or minimal strain sensitivity. Local phonon density of states analysis with Tersoff reveals that strain-induced spectral redistribution in graphene toward lower frequencies enhances phonon coupling with carbon nanotube modes. Temperature significantly affects resistance, with 37–59% increases at 10 K compared to 300 K due to long-wavelength phonon scattering. Boron nitride nanotube–hexagonal boron nitride nanosheet junctions exhibit 60% higher resistance (3.2 × 10−10 K·m2/W) with temperature-dependent strain behavior and spacing-insensitive performance. Interfacial resistance is independent of pillar height, confirming junction-dominated transport. The discovery of exceptionally low interfacial resistances and material-specific strain responses enables the engineering of thermally switchable devices and mechanically robust thermal pathways. These findings directly address critical challenges in next-generation flexible electronics where devices must simultaneously manage high heat fluxes while maintaining thermal performance under repeated mechanical deformation.