Anisotropic Thermal Boundary Resistance across 2D Black Phosphorus: Experiment and Atomistic Modeling of Interfacial Energy Transport

Abstract

Interfacial thermal boundary resistance (TBR) plays a critical role in near-junction thermal management of modern electronics. In particular, TBR can dominate heat dissipation and has become increasingly important due to the continuous emergence of novel nanomaterials with promising electronic and thermal applications. A highly anisotropic TBR across a prototype 2D material, i.e., black phosphorus, is reported through a crystal-orientation-dependent interfacial transport study. The measurements show that the metal-semiconductor TBR of the cross-plane interfaces is 241% and 327% as high as that of the armchair and zigzag direction-oriented interfaces, respectively. Atomistic ab initio calculations are conducted to analyze the anisotropic and temperature-dependent TBR using density functional theory (DFT)-derived full phonon dispersion relation and molecular dynamics simulation. The measurement and modeling work reveals that such a highly anisotropic TBR can be attributed to the intrinsic band structure and phonon spectral transmission. Furthermore, it is shown that phonon hopping between different branches is important to modulate the interfacial transport process but with directional preferences. A critical fundamental understanding of interfacial thermal transport and TBR-structure relationships is provided, which may open up new opportunities in developing advanced thermal management technology through the rational control over nanostructures and interfaces.