High-throughput design of functional-engineered MXene transistors with low-resistive contacts

Abstract

Two-dimensional material-based transistors are being extensively investigated for CMOS (complementary metal oxide semiconductor) technology extension; nevertheless, downscaling appears to be challenging owing to high metal-semiconductor contact resistance. Here, we propose a functional group-engineered monolayer transistor architecture that takes advantage of MXenes’ natural material chemistry to offer low-resistive contacts. We design an automated, high-throughput computational pipeline that first performs hybrid density functional theory-based calculations to find 16 sets of complementary transistor configurations by screening more than 23,000 materials from an MXene database and then conducts self-consistent quantum transport calculations to simulate their current-voltage characteristics for channel lengths ranging from 10 nm to 3 nm. Performance of these devices has been found to meet the requirements of the international roadmap for devices and systems (IRDS) for several benchmark metrics (on current, power dissipation, delay, and subthreshold swing). The proposed balanced-mode, functional-engineered MXene transistors may lead to a realistic solution for the sub-decananometer technology scaling by enabling doping-free intrinsically low contact resistance.