论文标题
从二维材料中的偶极电子 - 音波相互作用
Ab initio dipolar electron-phonon interactions in two-dimensional materials
论文作者
论文摘要
我们为二维（2D）材料中的偶极电子相互作用（EPI）开发了一种从头开始的形式主义。与纯纵向的Fröhlich模型不同，我们表明平面外偶极子也有助于EPI的长波长非分析行为。 2D偶极EPI不仅在典型的极性物质MOS $ _2 $中，而且在石墨烷和氟化石墨烯中起着重要作用。通过将这种形式主义纳入Wannier-Fourier插值中，我们可以对2D材料和随后的内在载流子迁移率预测进行准确的EPI计算。结果表明，Fröhlich模型对于2D材料不足，并且必须包括正确的长波长相互作用以进行可靠的预测。
We develop an ab initio formalism for dipolar electron-phonon interactions (EPI) in two-dimensional (2D) materials. Unlike purely longitudinal Fröhlich model, we show that the out-of-plane dipoles also contribute to the long-wavelength non-analytical behavior of EPI. And the 2D dipolar EPI plays an important role not only in the typical polar material MoS$_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.
