Electronic properties of hybrid monolayer-multilayer MoS2 nanostructured materials

Abstract

The remarkable, layer-dependent properties of molybdenum disulphide (MoS2), such as an appropriately small and sizable bandgap or interplay between spin and the valley degrees of freedom, make it an attractive candidate for photodetectors, electrominescent devices, valleytronic devices, etc. Using nanostructuring to manipulate the size in lateral direction or number of layers of MoS2, we are opening a new playground for exploring and tuning properties of such systems. Here, we theoretically study the electronic properties of nanostructured MoS2 systems consisting of monolayer and multilayer MoS2 regions. In our analysis we consider hybrid systems in which monolayer region is surrounded by multilayer region and vice versa. We show how energy spectra and localization of carriers are influenced by the size and shape of the regions in lateral direction, number of MoS2 layers in the multilayer region, and the edge structure. Finally, we demonstrate how to control localization of carriers in these hybrid systems, which could make them appealing candidates for optoelectronic devices. Our findings are extracted from a tight-binding model that includes non-orthogonal sp3d5 orbitals, nearest-neighbor hopping matrix elements, and spin-orbit coupling.