Thermal Conduction in Single-Layer Black Phosphorus: Highly Anisotropic?

TL;DR

This study reveals that single-layer black phosphorus exhibits surprisingly weak anisotropy in thermal conduction despite its highly anisotropic structure, due to complex phonon mode interactions.

Contribution

First-principles and Green's function methods show minimal thermal conduction anisotropy in black phosphorus, contrasting its optical and electronic anisotropy.

Findings

Thermal conduction anisotropy is less than 4%.

In-plane acoustic phonon group velocities are lower perpendicular to the pucker.

Out-of-plane phonon group velocity is higher perpendicular to the pucker.

Abstract

The single-layer black phosphorus is characteristic for its puckered structure, which has leaded to highly anisotropy in its optical, electronic, and mechanical properties. We report, using the non-equilibrium Green's function approach and the first-principles method, that the anisotropy in the thermal conduction is very weak in the single-layer black phosphorus -- the difference between two in-plane directions is less than 4%. Our phonon calculations disclose that the two in-plane acoustic phonon branches have lower group velocities in the direction perpendicular to the pucker, as the black phosphorus is softer in this direction, leading to a weakening effect for the thermal conductance in the perpendicular direction. However, the out-of-plane acoustic phonon branch behaviors abnormally; i.e., the group velocity of this phonon branch is higher in the perpendicular direction, although the single-layer black phosphorus is softer in this direction. The abnormal behavior of the out-of-plane phonon branch is closely related to the highly anisotropic Poisson's ratio in the single-layer black phosphorus. As a result of the counteraction between the in-plane phonon modes and the out-of-plane phonon mode, the thermal conductance in the perpendicular direction is weaker than the parallel direction, but the anisotropy is pretty small.