Bandgap engineering in van der Waals heterostructures of blue phosphorene and MoS2: A first principles calculation

• The stacking of heterostructures of BP/MoS2 is demonstrated to be exothermic.
• This suggests that it is possible to grow BP using MoS2 as the substrate.
• The band structures of the heterostructures are exploited.
• It realizes an indirect–direct gap transition under external electric fields.
• The symmetry of the built-in electric dipole fields controls such gap transition.

Blue phosphorene (BP) was theoretically predicted to be thermally stable recently. Considering its similar in-layer hexagonal lattice to MoS2, MoS2 could be an appropriate substrate to grow BP in experiments. In this work, the van der Waals (vdW) heterostructures are constructed by stacking BP on top of MoS2. The thermal stability and electronic structures are evaluated based on first principles calculations with vdW-corrected exchange-correlation functional. The formation of the heterostructures is demonstrated to be exothermic and the most stable stacking configuration is confirmed. The heterostructures BP/MoS2 preserve both the properties of BP and MoS2 but exhibit relatively narrower bandgaps due to the interlayer coupling effect. The band structures can be further engineered by applying external electric fields. An indirect–direct bandgap transition in bilayer BP/MoS2 is demonstrated to be controlled by the symmetry property of the built-in electric dipole fields.

An indirect-direct band gap transition occurs in van der Waals heterostructure of MoS2/BP under external electric fields which is demonstrated to be controlled by the symmetry of the built-in electric dipole fields.Figure optionsDownload as PowerPoint slide