Interfacial thermal resistance modulation in low-dimensional graphene/boron nitride Heterostructures for energy harvesting applications

Abstract

Controlling heat flow across hybrid material interfaces is a critical challenge for enhancing performance of nanoscale devices. This study achieves an ultra-high interfacial thermal resistance modulation in graphene/boron nitride (G/BN) heterostructures by investigating interfacial chirality and quantum confinement effects. Through density functional theory (DFT) calculations and a non-equilibrium Green's function (NEGF) approach, we analyze heat transport across zigzag and armchair heterojunctions of G and BN in one-dimensional (1D) nanoribbons and two-dimensional (2D) nanosheets. Our results show a remarkable 540 % modulation of interfacial thermal resistance in 1D interfaces at room temperature, driven by phonon transmission gaps in the acoustic region that significantly reduce thermal conduction. In 2D G/BN heterointerfaces, we observe a thermal resistance modulation exceeding 270 %, attributed to structural strain and limited atomic vibrations near interfaces, causing increased scattering and reduced phonon transmission. This study highlights mechanisms underlying heat transport in low-dimensional G/BN heterostructures and demonstrates their significant potential for advanced thermal management in nanoscale electronic and energy harvesting devices.