Electrically-tuned transition of band alignment in arsenene/MoTe2 van der Waals heterostructures

Based on the first principles calculations, the electronic properties of single layer arsenene (As), MoTe2 and their van der Waals (vdW) heterostructures are studied. It shows that the electronic properties, especially the bandgaps of As/MoTe2 vdW heterostructures are effectively tuned by applied external fields due to the strong in-build electric field and the inter-layer electron transferring. The absorptions of H/O atom on the heterostructures are clearly tuned by the external electric fields. The transition from type I to type II band alignment in such heterostructures are realized by varying the applied electric field owing to the spatial inversion symmetry breaking. Our study provides the possibility for the applications of novel vdW heterostructures based on As/MoTe2. •Electronic properties of As/MoTe2 vdW heterostructures are tuned by applied external fields.•The bandgaps of As/MoTe2 vdW heterostructures are effectively changed by applied external fields.•The band alignments in the heterostructures are changed from type I to type II.