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We search for novel two-dimensional materials that can be easily exfoliatedfrom their parent compounds. Starting from 108423 unique, experimentally knownthree-dimensional compounds we identify a subset of 5619 that appear layeredaccording to robust geometric and bonding criteria. High-throughputcalculations using van-der-Waals density-functional theory, validated againstexperimental structural data and calculated random-phase-approximation bindingenergies, allow to identify 1825 compounds that are either easily orpotentially exfoliable, including all that are commonly exfoliatedexperimentally. In particular, the subset of 1036 easily exfoliablecases---layered materials held together mostly by dispersion interactions andwith binding energies up to $30-35$ meV$\cdot\text{\AA}^{-2}$---provides awealth of novel structural prototypes and simple ternary compounds, and a largeportfolio to search materials for optimal properties. For the 258 compoundswith up to 6 atoms per primitive cell we comprehensively explore vibrational,electronic, magnetic, and topological properties, identifying in particular 56ferromagnetic and antiferromagnetic systems, including half-metals andhalf-semiconductors.

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds