Two-dimensional (2D) materials have emerged as promising building blocks for high-performance electronic and optoelectronic devices. However, conventional 2D metal–semiconductor contacts are typically governed by weak van der Waals (vdW) interactions, which introduce additional tunneling barriers and generate high contact resistance. Here, we proposed strong hydrogen-bonding dominated WGeSiN 4 /OH-MXene interface with Ohmic contact together with significantly reduced tunneling barrier and tunneling resistance using density functional theory and non-equilibrium Green's function simulations. The synergistic interplay between interfacial hydrogen bonding and the intrinsic dipole of the WGeSiN 4 layer modulates the interfacial dipole coupling, and most WGSN/OH-MXene heterojunctions exhibit higher tunneling probability compared to their WSGN/OH-MXene counterparts. In addition, machine-learning-assisted analysis indicates that the work function of MXene, average covalent radius and number of filled p valence orbitals are the key descriptors governing both n-type and p-type Schottky barriers, effectively revealing the intrinsic relationships underlying the electrode–interface properties. These findings establish hydrogen-bond-assisted contact engineering, combined with Janus polarity, as an effective strategy for achieving low-resistance and polarity-tunable metal–semiconductor contacts in next-generation 2D electronic devices.
Xiong et al. (Thu,) studied this question.