2D semiconductors offer a promising pathway to replace silicon in next-generation electronics. Among their many advantages, 2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to the monolayer limit. However, these materials exhibit comparatively lower charge carrier mobility and higher contact resistance than 3D semiconductors, making it challenging to realize high-performance devices at scale. In this work, we search for high-mobility 2D materials by combining a high-throughput screening strategy with state-of-the-art calculations based on the ab initio Boltzmann transport equation. Our analysis singles out a known transition metal dichalcogenide, monolayer WS₂, as the most promising 2D semiconductor, with the potential to reach ultra-high room-temperature hole mobilities in excess of 1300 cm²/Vs should Ohmic contacts and low defect densities be achieved. Our work also highlights the importance of performing full-blown ab initio transport calculations to achieve predictive accuracy, including spin–orbital couplings, quasiparticle corrections, dipole and quadrupole long-range electron–phonon interactions, as well as scattering by point defects and extended defects.

二维半导体为下一代电子产品中替代硅提供了一条有前途的途径。二维材料具有众多优点，其中之一是具有原子级锐利的表面，并且能够将通道厚度缩小到单层极限。然而，与 3D 半导体相比，这些材料表现出相对较低的载流子迁移率和较高的接触电阻，使得大规模实现高性能器件具有挑战性。在这项工作中，我们通过将高通量筛选策略与基于从头玻尔兹曼输运方程的最先进计算相结合来寻找高迁移率二维材料。我们的分析选出了一种已知的过渡金属二硫属化物，单层_WS2 ，作为最有前途的二维半导体，如果欧姆接触和低缺陷密度能够达到超过 1300 cm ² /Vs 的超高室温空穴迁移率。实现了。我们的工作还强调了进行全面的从头算输运计算以实现预测准确性的重要性，包括自旋轨道耦合、准粒子校正、偶极子和四极子远程电子声子相互作用，以及点缺陷和扩展缺陷的散射。