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Data-Driven Quest for Two-Dimensional Non-van der Waals Materials

Friedrich, R.; Ghorbani-Asl, M.; Curtarolo, S.; Krasheninnikov, A. V.

Two-dimensional (2D) materials are frequently associated with the sheets forming bulk layered compounds bonded by van der Waals (vdW) forces. The anisotropy and weak interaction between the sheets have also been the main criteria in the computational search for new 2D systems, predicting ∼2000 exfoliable compounds. However, some representatives of a new type of non-vdW 2D systems, without layered 3D analogues, were recently manufactured. For this novel materials class, data-driven design principles are still missing. Here, we outline a set of 8 binary and 20 ternary candidates by filtering the AFLOW-ICSD database according to structural prototypes. The oxidation state of the surface cations regulates the exfoliation energy with low oxidation numbers leading to weak bonding - a useful descriptor to obtain novel 2D materials also providing clear guidelines for experiments. A vast range of appealing electronic, optical, and magnetic properties make the candidates attractive for various applications and particularly spintronics.

Keywords: 2D materials; exfoliation; data-driven research; computational materials science; high-throughput computing

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