Strain-Induced Tunable Band Offsets in Blue Phosphorus and WSe₂ van der Waals Heterostructure

Abstract

The electronic structure and band offsets of blue phosphorus/WSe2 van der Waals (vdW) heterostructure are investigated via performing first-principles calculations. Blue phosphorus/WSe2 vdW heterostructure exhibits modulation of bandgaps by the applied vertical compressive strain, and a large compressive strain of more than 23% leads to a semiconductor-to-metal transition. Blue phosphorus/WSe2 vdW heterostructure is demonstrated to have a type-II band alignment, which promotes the spontaneous spatial separation of photo-excited electrons and holes. Furthermore, electrons concentrating in BlueP and holes in WSe2 can be enhanced by applied compressive strain, resulting in an increase of carrier concentration. Therefore, these properties make blue phosphorus/WSe2 vdW heterostructure a good candidate for future applications in photodetection.

Keywords

• BlueP/WSe₂ vdW heterostructure
• external strain
• band gap tailoring
• first-principles calculations