Modulation of Schottky barrier in XSi2N4/graphene (X=Mo and W) heterojunctions by biaxial strain

Reducing the Schottky barrier height (SBH) and even achieving the transition from Schottky contacts to Ohmic contacts are key challenges of achieving high energy efficiency and high-performance power devices. In this paper, the modulation effects of biaxial strain on the electronic properties and Schottky barrier of MoSi₂N₄ (MSN)/graphene and WSi₂N₄ (WSN)/graphene heterojunctions are examined by using first principles calculations. After the construction of heterojunctions, the electronic structures of MSN, WSN, and graphene are well preserved. Herein, we show that by applying suitable external strain to a heterojunction stacked by MSN or WSN — an emerging two-dimensional (2D) semiconductor family with excellent mechanical properties — and graphene, the heterojunction can be transformed from Schottky p-type contacts into n-type contacts, even highly efficient Ohmic contacts, making it of critical importance to unleash the tremendous potentials of graphene-based van der Waals (vdW) heterojunctions. Not only are these findings invaluable for designing high-performance graphene-based electronic devices, but also they provide an effective route to realizing dynamic switching either between n-type and p-type Schottky contacts, or between Schottky contacts and Ohmic contacts.