Electronic properties of two-dimensional in-plane heterostructures of WS2/WSe2/MoS2

In-plane heterostructure of two-dimensional (2D) transition metal dichalcogenides (TMDs) means the formation of one-dimensional (1D) interfaces, and promises exciting properties. The electronic properties of in-plane heterostructure of WS2/WSe2/MoS2 are studied by means of the first-principles calculations based on density functional theory (DFT). We find that the band gap can be continuously tuned by changing the length of the components of the in-plane heterostructure, which can be explained by confinement effects. Lattice mismatch induced strain play a crucial role in determining the electronic properties, such as direct-indirect band gap transition, band alignment and the band offset of band edge. Our results suggest that the rich and tunable electronic properties endow in-plane heterostructure of WS2/WSe2/MoS2 great potential in applications in such as light emitting and photovoltaics.