Interfacial properties of black phosphorus/transition metal carbide van der Waals heterostructures

Hao Yuan, Zhenyu Li

Front. Phys. ›› 2018, Vol. 13 ›› Issue (3) : 138103.

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PDF(11277 KB)
Front. Phys. ›› 2018, Vol. 13 ›› Issue (3) : 138103. DOI: 10.1007/s11467-018-0759-1
RESEARCH ARTICLE
RESEARCH ARTICLE

Interfacial properties of black phosphorus/transition metal carbide van der Waals heterostructures

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Abstract

Owing to its outstanding electronic properties, black phosphorus (BP) is considered as a promising material for next-generation optoelectronic devices. In this work, devices based on BP/MXene (Zrn+1CnT2, T= O, F, OH, n = 1, 2) van der Waals (vdW) heterostructures are designed via first-principles calculations. Zrn+1CnT2 compositions with appropriate work functions lead to the formation of Ohmic contact with BP in the vertical direction. Low Schottky barriers are found along the lateral direction in BP/Zr2CF2, BP/Zr2CO2H2, BP/Zr3C2F2, and BP/Zr3C2O2H2 bilayers, and BP/Zr3C2O2 even exhibits Ohmic contact behavior. BP/Zr2CO2 is a semiconducting heterostructure with type-II band alignment, which facilitates the separation of electron-hole pairs. The band structure of BP/Zr2CO2 can be effectively tuned via a perpendicular electric field, and BP is predicted to undergo a transition from donor to acceptor at a 0.4 V/Å electric field. The versatile electronic properties of the BP/MXene heterostructures examined in this work highlight their promising potential for applications in electronics.

Keywords

BP/MXene / Schottky barrier / type-II band alignment

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Hao Yuan, Zhenyu Li. Interfacial properties of black phosphorus/transition metal carbide van der Waals heterostructures. Front. Phys., 2018, 13(3): 138103 https://doi.org/10.1007/s11467-018-0759-1

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