Modeling of van der Waals-Based Photovoltaic Devices

Two-dimensional Transition Metal Dichalcogenide-based van der Waals heterostructures have been proposed for avant-garde, highly scalable optoelectronic and excitonic devices. Although ab initio techniques have been thoroughly employed to analyze these confined systems from a microscopic perspective, a robust mesoscopic description for device-scale simulation is still lacking. In this work, we account for the recent reports on the role of interlayer excitons and the band alignment in van der Waals-based optoelectronic devices, developing an extended van Roosbroeck system within the framework of the Drift-Diffusion approximation. Ultrafast interlayer charge transfer of photo-generated carriers is incorporated effectively, as is interlayer recombination. This description succeeds in reproducing selected experimental measurements of a van der Waals-based gated-diode, providing a comprehensive physical description of the involved magnitudes.