High‐Throughput Computational Screening of All‐MXene Metal–Semiconductor Junctions for Schottky‐Barrier‐Free Contacts with Weak Fermi‐Level Pinning

Abstract

AbstractVan der Waals (vdW) metal–semiconductor junctions (MSJs) exhibit huge potential to reduce the contact resistance and suppress the Fermi‐level pinning (FLP) for improving the device performance, but they are limited by optional (2D) metals with a wide range of work functions. Here a new class of vdW MSJs entirely composed of atomically thin MXenes is reported. Using high‐throughput first‐principles calculations, highly stable 80 metals and 13 semiconductors are screened from 2256 MXene structures. The selected MXenes cover a broad range of work functions (1.8–7.4 eV) and bandgaps (0.8–3 eV), providing a versatile material platform for constructing all‐MXene vdW MSJs. The contact type of 1040 all‐MXene vdW MSJs based on Schottky barrier heights (SBHs) is identified. Unlike conventional 2D vdW MSJs, the formation of all‐MXene vdW MSJs leads to interfacial polarization, which is responsible for the FLP and deviation of SBHs from the prediction of Schottky–Mott rule. Based on a set of screening criteria, six Schottky‐barrier‐free MSJs with weak FLP and high carrier tunneling probability (>50%) are identified. This work offers a new way to realize vdW contacts for the development of high‐performance electronic and optoelectronic devices.