Prediction of Synthesis of 2D Metal Carbides and Nitrides (MXenes) and Their Precursors with Positive and Unlabeled Machine Learning

ACS Nano. 2019 Mar 26;13(3):3031-3041. doi: 10.1021/acsnano.8b08014. Epub 2019 Mar 7.


Growing interest in the potential applications of two-dimensional (2D) materials has fueled advancement in the identification of 2D systems with exotic properties. Increasingly, the bottleneck in this field is the synthesis of these materials. Although theoretical calculations have predicted a myriad of promising 2D materials, only a few dozen have been experimentally realized since the initial discovery of graphene. Here, we adapt the state-of-the-art positive and unlabeled (PU) machine learning framework to predict which theoretically proposed 2D materials have the highest likelihood of being successfully synthesized. Using elemental information and data from high-throughput density functional theory calculations, we apply the PU learning method to the MXene family of 2D transition metal carbides, carbonitrides, and nitrides, and their layered precursor MAX phases, and identify 18 MXene compounds that are highly promising candidates for synthesis. By considering both the MXenes and their precursors, we further propose 20 synthesizable MAX phases that can be chemically exfoliated to produce MXenes.

Keywords: 2D materials; DFT; MXene; machine learning; materials synthesis; semisupervised learning.