Effective carrier separation in zinc oxide and boron phosphide van der Waals heterostructure

• Published in: Applied surface science 2021-01, Vol.535, p.147825, Article 147825
• Main Authors: Zhang, Ru, Sun, Fangwen, Zhang, Zhihui, Liu, Jian, Tian, Ye, Zhang, Yan, Wei, Xing, Guo, Tingting, Fan, Jibin, Ni, Lei, Duan, Li
• Format: Article
• Language: English
• Subjects: Carrier separation; Electric field; Strain; ZnO/BP heterostructure
• ISSN: 0169-4332
• DOI: 10.1016/j.apsusc.2020.147825

[Display omitted] •Effective carrier separation is realized in a novel ZnO/BP vdW heterostructure.•The ZnO/BP vdW heterostructure shows a prominent absorption coefficient of 104 cm−1 from the ultraviolet to infrared region.•The band edges can be regulated and changed to a direct band gap at K point when applying an external electric field.•The 2D ZnO/BP vdW heterostructure is adequate for photovoltaic and optoelectric nanodevices. To construct a preeminent photoelectric appliance, effective carrier separation is the critical question. In this study, a novel inherent staggered type-II van der Waals (vdW) heterostructure composed of zinc oxide (ZnO) and boron phosphide (BP) is designed with being simulated by a first-principle calculation. In the heterostructure, electrons and holes are localized in the monolayer of BP and ZnO respectively. That leads to the separation of photoinduced electron-hole pairs. Furthermore, it shows a prominent absorption coefficient of 104 cm−1 from the ultraviolet to infrared region. Interestingly, the band edges can be regulated and changed to a direct band gap at K point when applying an external electric field donating further separation of carriers. Besides, the heterostructure displays a robust type-II band alignment under −2% ~ +2% strain. These results suggest that two-dimensional (2D) ZnO/BP heterostructure will exhibit widespread application prospects in future photovoltaic and optoelectronic nanodevices.