Tl2O/WTe2 van der Waals heterostructure with tunable multiple band alignments

Abstract

Two-dimensional van der Waals heterostructures (vdWHs) with tunable band alignment can be very useful for developing minimized multifunctional and controllable devices, but so far they are scarcely reported. Here, using first-principles calculations, we systematically investigate the electronic properties of Tl2O/WTe2 vdWH. Our results indicate that it is a direct bandgap semiconductor harboring a straddling type-I band alignment, with the conduction band minimum (CBM) and valence band maximum (VBM) both from two-dimensional WTe2. Interestingly, upon introducing feasible external strain or electric field, its band alignment can be easily transformed into staggered type-II, with CBM and VBM separated in different layers, achieving the long-sought tunable multiple band alignments. Along with this, the intriguing direct-to-indirect bandgap transition is also achieved in Tl2O/WTe2 vdWH. Our work thus provides a promising candidate in the field of two-dimensional multifunctional and controllable electronics.