Contact engineering for two-dimensional metal/qHP C60 van der Waals heterostructure

The fabrication of two-dimensional (2D) quasi-hexagonal phase (qHP) C60 semiconductor material offers a promising candidate for high-performance electronic devices. Selecting appropriate metals is crucial for achieving Ohmic contact (OhC) to enhance carrier injection efficiency. In this Letter, we used first-principles calculations to study the contact properties of seven 2D metal/qHP C60 van der Waals heterostructures. Metals with suitable work functions can form p-type Schottky contacts (p-ShCs), n-type Schottky contacts (n-ShCs), and OhCs. Differences in work function affect interface charge transfer, creating interface dipoles and causing band alignment deviations from the ideal Schottky–Mott limit. The calculated Fermi level pinning factors for n-type and p-type 2D metal/qHP C60 vdWh are 0.528 and 0.521, respectively. By regulating Φn and Φp based on electrostatic potential difference ΔV, we have achieved the ideal Schottky–Mott limit. We also studied the Schottky barrier height of the germanene/qHP C60 vdWh, finding that using electric field is an effective way to convert n-ShC to OhC or p-ShC. These findings provide theoretical guidance for constructing efficient 2D qHP C60 electronic devices.