Ab initio dipolar electron-phonon interactions in two-dimensional materials

Abstract

We develop an ab initio formalism for dipolar electron-phonon interactions (EPI) in two-dimensional (2D) materials. Unlike purely longitudinal Fröhlich model, we show that the out-of-plane dipoles also contribute to the long-wavelength non-analytical behavior of EPI. And the 2D dipolar EPI plays an important role not only in the typical polar material MoS${}_2$, but also in graphane and fluorinated graphene. By incorporating this formalism into Wannier-Fourier interpolation, we enable accurate EPI calculations for 2D materials and subsequent intrinsic carrier mobility prediction. The results show that Fröhlich model is inadequate for 2D materials and correct long-wavelength interaction must be included for the reliable prediction.

22 pages, 9 figures

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• Phonon-limited Mobility of 2D Semiconductors: Quadrupole Scattering and Free-carrier Screening
• High-throughput screening of 2D materials identifies p-type monolayer WS${}_2$ as potential ultra-high mobility semiconductor
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• Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors
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