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arXiv · 1409.0279

Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles

Guangzhao Qin·Qing-Bo Yan·Zhenzhen Qin·Sheng-Ying Yue·Ming Hu·Gang Su
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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 $30.15\,\mathrm{Wm^{-1}K^{-1}}$ (zigzag) and $13.65\,\mathrm{Wm^{-1}K^{-1}}$ (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.

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Guangzhao Qin, Qing-Bo Yan, Zhenzhen Qin, Sheng-Ying Yue, Ming Hu, Gang Su. 2014-09-01. Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles. https://doi.org/10.1039/c4cp04858j

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