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Issue 47, 2018
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Tunable band offsets in the BP/P4O10 van der Waals heterostructure: first-principles calculations

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Abstract

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.

Graphical abstract: Tunable band offsets in the BP/P4O10 van der Waals heterostructure: first-principles calculations

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Publication details

The article was received on 28 Oct 2018, accepted on 16 Nov 2018 and first published on 17 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP06687F
Citation: Phys. Chem. Chem. Phys., 2018,20, 29931-29938
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    Tunable band offsets in the BP/P4O10 van der Waals heterostructure: first-principles calculations

    W. Dou, A. Huang, H. Shi, X. Zhang, X. Zheng, M. Wang, Z. Xiao, L. Liu and P. K. Chu, Phys. Chem. Chem. Phys., 2018, 20, 29931
    DOI: 10.1039/C8CP06687F

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