We present a first-principles method to calculate electron-phonon coupling elements in atomic systems, and showcase its application to the evaluation of the phonon-limited mobility of n-type single-layer MoS${}_2$. The method combines a density functional theory (DFT) plane-wave supercell approach with a real-space maximally localized Wannier basis. It enables the calculation of electronic structure, phonon displacements with their corresponding frequencies, and real-space electron-phonon coupling elements on the same footing, without the need for density functional perturbation theory (DFPT) or Wannier interpolation. We report a low-field, intrinsic mobility of 274 ${\mathrm{cm}}^2/\mathrm{V\; s}$ at room temperature for MoS${}_2$, and highlight its dependence on carrier density and temperature. In addition, we compare our findings to the latest available modeling data and put them in perspective with the experimentally measured values. Based on these observations, the mobilities presented in this work appear to be compatible with experimental results, when taking into account other scattering sources. Hence, the proposed approach provides a reliable framework for mobility calculations that can be extended towards large-scale device simulations.

我们提出了一种计算原子系统中电子 - 声子耦合元素的第一性原理方法，并展示了其在评估 n 型单层 MoS 的声子限制迁移率中的应用${}_2$. 该方法将密度泛函理论 (DFT) 平面波超级单元方法与真实空间最大局部化 Wannier 基相结合。它可以在同一基础上计算电子结构、声子位移及其相应频率，以及真实空间电子-声子耦合元素，而无需密度泛函微扰理论 (DFPT) 或 Wannier 插值。我们报告了 274 的低场固有迁移率${\mathrm{厘米}}^2/\mathrm{VS}$在室温下对 MoS${}_2$，并强调其对载流子密度和温度的依赖性。此外，我们将我们的发现与最新的可用建模数据进行比较，并将它们与实验测量值相结合。基于这些观察，当考虑到其他散射源时，这项工作中提出的迁移率似乎与实验结果一致。因此，所提出的方法为移动计算提供了一个可靠的框架，可以扩展到大规模设备模拟。