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

TL;DR

This paper introduces a scalable quantum transport theory for 2D materials, combining first-principles calculations with multiscale modeling to accurately predict carrier transport properties relevant for device applications.

Contribution

It develops a novel multiscale formalism that integrates first-principles electronic structure data with quantum scattering and $ extit{k} extit{ extbf{·}} extit{p}$ theory for realistic device modeling.

Findings

Enhanced electron mobility in TMDC heterostructures by an order of magnitude.

Bridging atomistic and mesoscale modeling for 2D material transport properties.

Accounting for evanescent modes across heterointerfaces improves transport predictions.

Abstract

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.