Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles

Abstract

Phosphorene, the single layer counterpart of black phosphorus, is a novel two-dimensional semiconductor with high carrier mobility and a large fundamental direct band gap, which has attracted tremendous interest recently. Its potential applications in nano-electronics and thermoelectrics call for a fundamental study of the phonon transport. Here, we calculate the intrinsic lattice thermal conductivity of phosphorene by solving the phonon Boltzmann transport equation (BTE) based on first-principles calculations. The thermal conductivity of phosphorene at $300\mathrm{K}$ is $30.15\mathrm{W}{\mathrm{m}}^{-1}{\mathrm{K}}^{-1}$ (zigzag) and $13.65\mathrm{W}{\mathrm{m}}^{-1}{\mathrm{K}}^{-1}$ (armchair), showing an obvious anisotropy along different directions. The calculated thermal conductivity fits perfectly to the inverse relation with temperature when the temperature is higher than Debye temperature (${\Theta }_D=278.66\mathrm{K}$). In comparison to graphene, the minor contribution around $5\%$ of the ZA mode is responsible for the low thermal conductivity of phosphorene. In addition, the representative mean free path (MFP), a critical size for phonon transport, is also obtained.

5 pages and 6 figures, Supplemental Material available as http://www.rsc.org/suppdata/cp/c4/c4cp04858j/c4cp04858j1.pdf

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