The intrinsic charge transport of stanene is investigated by using density functional theory and density functional perturbation theory coupled with Boltzmann transport equations at the first‐principles level. The Wannier interpolation scheme is applied to calculate the charge carrier scatterings with all branches of phonons considering dispersion for the whole range of the first Brillouin zone. The intrinsic electron and hole mobilities are calculated to be (2–3) × 10³ cm² V⁻¹ s⁻¹ at 300 K. It is found that the intervalley scatterings from the out‐of‐plane and the transverse acoustic phonon modes dominate the carrier transport process. By contrast, the mobilities obtained by the conventional deformation potential approach are found to be as large as (2–3) × 10⁶ cm² V⁻¹ s⁻¹ at 300 K, in which the longitudinal acoustic phonon scattering in the long wavelength limit is assumed to be the dominant scattering mechanism. The inadequacy of the deformation potential approximation in stanene is attributed to the buckling in its honeycomb structure, which originates from the sp²–sp³ orbital hybridization and breaks the planar symmetry. This paper further proposes a strategy to enhance carrier mobilities by suppressing the out‐of‐plane vibrations through clamping by a substrate.

中文翻译：

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Stanene中的本征电荷传输：屈曲和电子-Phonon耦合的作用

通过在第一原理水平上使用密度泛函理论和密度泛函微扰理论以及玻尔兹曼输运方程，研究了锡的本征电荷输运。考虑到第一个布里渊区的整个范围的色散，应用Wannier插值方案计算声子所有分支的载流子散射。计算出的本征电子和空穴迁移率是（2-3）×10 ³ cm ² V ^-1 s ^-1在300 K时。发现面外和横向声子声子模式的间隔间隔散射主导了载流子的传输过程。相比之下，通过常规变形势方法获得的迁移率被发现在300 K时高达（2-3）×10 ⁶ cm ² V ^-1 s ^-1，其中纵向声子在长波长处散射极限被认为是主要的散射机制。锡烯中形变势近似值的不足是由于其蜂窝结构中的屈曲而引起的，该屈曲源于sp ² –sp ³轨道杂交并破坏了平面对称性。本文还提出了一种策略，该方法通过通过基板夹持来抑制平面外振动，从而提高载体的移动性。