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

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arxiv 2010.02437 v2 pith:LLDLQUGS submitted 2020-10-06 cond-mat.mtrl-sci

classification cond-mat.mtrl-sci
keywords materialsdipolarelectron-phononformalisminitiointeractionslong-wavelengthmodel
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abstract

We develop an ab initio formalism for dipolar electron-phonon interactions (EPI) in two-dimensional (2D) materials. Unlike purely longitudinal Fr\"ohlich 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 Fr\"ohlich model is inadequate for 2D materials and correct long-wavelength interaction must be included for the reliable prediction.

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