Janus MoSiGeN4 monolayer exhibits exceptional mechanical stability and high electron mobility, which makes it a promising channel candidate for field-effect transistors (FETs). However, the high Schottky barrier at the contact interface would limit the carrier injection efficiency and degrade the device’s performance. Herein, using density functional theory calculations and machine learning methods, we investigated the interfacial properties of Janus MoSiGeN4 monolayer and metal electrode contacts. The results demonstrated that the n-type/p-type Schottky and n-type Ohmic contacts can be realized in metal/MoSiGeN4 by changing the built-in electric dipole orientation of MoSiGeN4. Specifically, the contact type of Cu/MoSiGeN4 (Au/MoSiGeN4) transfers from n-type Schottky (p-type Schottky) contact to n-type Ohmic (n-type Schottky) contact when the contact side of MoSiGeN4 switches from Si-N to Ge-N. In addition, the Fermi level pinning (FLP) effect of metal/MoSiGeN4 with Si-N side is weaker than that of metal/MoSiGeN4 with Ge-N side due to the effect of intrinsic dipole and interface dipole. It highlights that a simplified mathematical expression ΔV/WM is developed to describe the Schottky barrier height in metal/MoSiGeN4 interfaces using the machine learning method. These findings offer valuable guidance for the design and development of high-performance Janus MoSiGeN4-based electronic devices.
