Tunable band offsets in the BP/P4O10 van der Waals heterostructure: first-principles calculations
Literature Information
Wenzhen Dou, Anping Huang, Hongliang Shi, Xinjiang Zhang, Xiaohu Zheng, Mei Wang, Zhisong Xiao, Liming Liu, Paul K. Chu
The structural and electronic properties of the black phosphorus/phosphorus pentoxide (BP/P4O10) van der Waals (vdW) heterostructure are investigated theoretically by first-principles calculations. The BP/P4O10 vdW heterostructure is a direct bandgap semiconductor with intrinsic type-II band alignment thus facilitating separation of photoexcited charge carriers. A transition from semiconducting to metallic is predicted under a positive electric field and the transition of type-II to type-I band alignment occurs under a negative electric field in the BP/P4O10 vdW heterostructure. Moreover, the bandgap can be modulated by adjusting the interlayer distance. The results indicate that the band offsets of the BP/P4O10 vdW heterostructure are tunable, consequently boding well for application to nanoelectronics and optoelectronics.
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Physical Chemistry Chemical Physics

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