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

TL;DR

This study uses first-principles calculations to explore the interfacial electronic properties of black phosphorus combined with various MXene materials in van der Waals heterostructures, revealing promising features for electronic device applications.

Contribution

It provides a detailed theoretical analysis of BP/MXene heterostructures, identifying their contact types, band alignments, and tunable electronic properties, which are novel insights for device design.

Findings

BP/MXene heterostructures can form Ohmic contacts and low Schottky barriers.

BP/Zr2CO2 exhibits type-II band alignment facilitating electron-hole separation.

Electric field can tune the band structure, inducing a transition from donor to acceptor.

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/{\AA} electric field. The versatile electronic properties of the BP/MXene heterostructures examined in this work highlight their promising potential for applications in electronics.