Strain-Induced Tunable Band Offsets in Blue Phosphorus and WSe<sub>2</sub> van der Waals Heterostructure

oleh: Lingxia Zhang, Le Huang, Tao Yin, Yibin Yang

Format: Article
Diterbitkan: MDPI AG 2021-04-01

Deskripsi

The electronic structure and band offsets of blue phosphorus/WSe<sub>2</sub> van der Waals (vdW) heterostructure are investigated via performing first-principles calculations. Blue phosphorus/WSe<sub>2</sub> 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/WSe<sub>2</sub> 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 WSe<sub>2</sub> can be enhanced by applied compressive strain, resulting in an increase of carrier concentration. Therefore, these properties make blue phosphorus/WSe<sub>2</sub> vdW heterostructure a good candidate for future applications in photodetection.