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

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 (Zr_n+1C _n T₂, T = O, F, OH, n = 1, 2) van der Waals (vdW) heterostructures are designed via first-principles calculations. Zr_n+1C _n T₂ 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.