Stacking and interlayer electron transport in MoS2

Abstract

In this work, we investigate the effect of the stacking sequence in MoS 2 multilayer systems on their electron transport properties, through first-principles simulations of structural and electron transport properties. We show that interlayer electron transport is highly sensitive to the stacking sequence of the multilayers, with specific sequences producing much higher electron transmission due to larger orbital interactions and band structure effects. These results explain contrasting experimental evidence on interlayer transport measurements as due to imperfect structural control, provide insight on modeling and suggest ways to improve the performance of electron devices based on MoS 2 multilayer systems via multilayer structure engineering.

Vertical Heterostructures between Transition‐Metal Dichalcogenides—A Theoretical Analysis of the NbS2/WSe2 Junction

“…In short, the major difference among these 5 interfaces is that AA', AB', and AB configurations have first-neighbor S/Se in hollow stacking, i.e., the energetically most stable contact, whereas AA and A'B have first-neighbors S/Se in top stacking: the latter stackings are introduced as models of the energetically less stable contacts induced by misorientation, i.e., a relative rotation, of the NbS2 and WSe2 systems in the synthesis process, as discussed in Ref. [ 25] and below.…”

“…The analysis of band alignment indicates electron transfer from TMDs to GeC which causes a potential drop and a built-in electric field across the vdW heterostructure. Cusati et al investigated the effect of the stacking sequence on vertical electron transport in MoS2 multilayer systems [25] and concluded that interlayer electron transport is strongly dependent on the stacking of the MoS2 layers, and also that the interlayer distance (related to mis-orientation phenomena) also affects the transmission coefficient. Work function engineering for metal/semiconductor VHs was investigated by Ding et al [26,27].…”

Electronic Transport in 2D‐Based Printed FETs from a Multiscale Perspective

“…Similarly, for MoS 2 two layers overlapped in a AB or AA′ fashion, with the experimental interplanar distance of 2.98 Å. [ 39 ] Monkhorst–Pack 1 × 12 × 12 and 1 × 6 × 6 k ‐meshes has been used for the Brillouin‐zone integration in graphene and MoS 2 , respectively.…”

Defect-Seeded Atomic Layer Deposition of Metal Oxides on the Basal Plane of 2D Layered Materials

“…Mechanical exfoliation can consequently induce defect patterns and networks that modify the local electronic structure and chemical reactivity of the basal plane surface. [11][12][13] In principle, the local differences in properties induced by defects can consequently alter the chemical reactivity of the surface. Such heterogeneity can be exploited to produce patterned deposition using defect-selective deposition methods and reaction conditions.…”