Atomistic Modeling of van der Waals Heterostructures with Group-6 and Group-7 Monolayer Transition Metal Dichalcogenides for Near Infrared/Short-wave Infrared Photodetection

In this work, heterostructures formed with vertical stacking of two-dimensional (2D) layered materials are systematically studied. Considering near infrared (NIR)/short-wave-infrared (SWIR) photodetection, van der Waals (vdW) heterostructures with various possible combinations of group-6 and group-7 monolayer transition metal dichalcogenides (TMDs) are explored. Single-layer distorted 1T ReS2, being a dynamically stable semiconducting material, is adopted as the group-7 constituent. On the other hand, as group-6 constituents, five different semiconducting monolayer TMDs, viz., MoS2, WS2, MoSe2, WSe2, and MoTe2 have been chosen. A rational selection of group-6 TMDs based on intrinsic properties of individual materials as well as their heterointerfaces with single-layer ReS2 is demonstrated here to obtain type-II vdW heterostructures which can ensure efficient generation, separation, and collection of charge carriers resulting in significant improvement in photodetection metrics.