T-Phase and H-Phase Coupled TMD van der Waals Heterostructure ZrS2/MoTe2 with Both Rashba Spin Splitting and Type-III Band Alignment

Based on first-principles calculations, we systematically explored the electronic structures of the ZrS2/MoTe2 heterostructure. The results show that Rashba splitting and type-III band alignment coexist in this heterostructure system. The presence of Rashba spin splitting makes this system of interest for spin-field-effect transistor applications. The effects of biaxial strain and an applied electric field on the electronic structure of a heterostructure were also explored. In the strain range of −2 to 6%, the system keeps the structural stability, and the electronic structure maintains the type-III band alignment. In particular, a crucial change from a type-III to a type-II band alignment occurred under the negative electric field of −0.4 to −0.6 V/Å, which can be beneficial to design multi-purpose devices. The current work predicts that the ZrS2/MoTe2 heterostructure is an excellent candidate for the realization of multiple band arrangement conversion and tunnel-field-effect transistors, which deserves further experimental research.