二维材料中基于第一性原理的量子输运理论
Scalable first-principles-informed quantum transport theory in two-dimensional materials
摘要：
二维材料中载流子输运性质的准确测定对于设计高性能纳米电子器件和量子信息平台至关重要。虽然第一性原理计算有效地确定与缺陷和杂质相关的原子势，但它们对于在与器件应用相关的长度尺度上直接建模载流子输运性质是无效的。在这里，我们开发了一个可扩展的第一性原理的量子输运理论来研究二维材料的载流子输运性质。我们推导出一个非渐近量子散射框架，以获得邻近散射中心的输运性质。然后，我们的桥梁散射框架与$\textit{k}\cdot\textit{p}$微扰理论，从第一性原理电子结构计算的输入，构建一个通用的多尺度形式主义，使现实的设备在中尺度建模。我们的形式主义也占了跨异质界面衰减倏逝模式的重要贡献。我们应用这种形式主义研究电子输运在横向过渡金属二硫属化物（TMDC）异质结构，并表明，材料夹杂物可以导致电子迁移率的增强一个数量级大于原始TMDC。
英文摘要：
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively determine the atomistic potentials associated with defects and impurities, they are ineffective for direct modeling of carrier transport properties at length scales relevant for device applications. Here, we develop a scalable first-principles-informed quantum transport theory to investigate the carrier transport properties of 2D materials. We derive a non-asymptotic quantum scattering framework to obtain transport properties in proximity to scattering centers. We then bridge our scattering framework with $\textit{k}\cdot\textit{p}$ perturbation theory, with inputs from first-principles electronic structure calculations, to construct a versatile multiscale formalism that enables modeling of realistic devices at the mesoscale. Our formalism also accounts for the crucial contributions of decaying evanescent modes across heterointerfaces. We apply this formalism to study electron transport in lateral transition-metal dichalcogenide (TMDC) heterostructures and show that material inclusions can lead to an enhancement in electron mobility by an order of magnitude larger than pristine TMDCs.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
