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Accurate determination of carrier transport properties in two-dimensional(2D) materials is critical for designing high-performance nano-electronicdevices and quantum information platforms. While first-principles calculationseffectively determine the atomistic potentials associated with defects andimpurities, they are ineffective for direct modeling of carrier transportproperties at length scales relevant for device applications. Here, we developa scalable first-principles-informed quantum transport theory to investigatethe carrier transport properties of 2D materials. We derive a non-asymptoticquantum scattering framework to obtain transport properties in proximity toscattering centers. We then bridge our scattering framework with$\textit{k}\cdot\textit{p}$ perturbation theory, with inputs fromfirst-principles electronic structure calculations, to construct a versatilemultiscale formalism that enables modeling of realistic devices at themesoscale. Our formalism also accounts for the crucial contributions ofdecaying evanescent modes across heterointerfaces. We apply this formalism tostudy electron transport in lateral transition-metal dichalcogenide (TMDC)heterostructures and show that material inclusions can lead to an enhancementin electron mobility by an order of magnitude larger than pristine TMDCs.

Scalable first-principles-informed quantum transport theory in two-dimensional materials