Versatile multiscale envelope function formalism to study electron transport in lateral transition-metal dichalcogenide heterostructures

Accurate determination of carrier transport properties is critical to design high-performance optoelectronic devices and quantum information platforms. Although, first-principles calculations effectively determine the atomistic potentials associated with heterointerfaces, defects, and impurities, they are ineffective for direct modeling of carrier transport properties at length scales relevant to device applications. Here, we develop a multiscale formalism to investigate electron transport in two-dimensional (2D) materials. We integrate k.p perturbation theory, informed from ab-initio electronic structure calculations, with a novel non-asymptotic quantum scattering theory using the method of sources and absorbers [1]. Our approach fully accounts for the crucial contributions of evanescent solutions that arise in multi-band scattering across heterointerfaces. We apply this method to study electron transport in lateral transition-metal dichalcogenide heterostructures, and discuss the implication of interface patterns on enhancing the thermoelectric power factor of the system. This new formalism provides a versatile variational description, first-principles-informed modeling of electron transport in 2D materials.
[1] Bharadwaj et al., J. Appl. Phys. 125, 164306; ibid. 1643067 (2019)