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

By N. Mounet, M. Gibertini, Philippe Schwaller, D. Campi, Andrius Merkys, Antimo Marrazzo, T. Sohier, I. Castelli, Andrea Cepellotti, Giovanni Pizzi and 1 more. Nature Nanotechnology, 2016

1,604 citations recorded by the source corpus.

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozen 2D materials have been successfully synthesized or exfoliated. Here, we search for 2D materials that can be easily exfoliated from their parent compounds. Starting from 108,423 unique, experimentally known 3D compounds, we identify a subset of 5,619 compounds that appear layered according to robust geometric and bonding criteria. High-throughput calculations using van der Waals density functional theory, validated against experimental structural data and calculated random phase approximation binding energies, further allowed the identification of 1,825 compounds that are either easily or potentially exfoliable. In particular, the subset of 1,036 easily exfoliable cases provides novel structural prototypes and simple ternary compounds as well as a large portfolio of materials to search from for optimal properties. For a subset of 258 compounds, we explore vibrational, electronic, magnetic and topological properties, identifying 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors.The largest available database of potentially exfoliable 2D materials has been obtained via high-throughput calculations using van der Waals density functional theory.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/92af25def90f6640a5de9b7d9d1f49ad14d692e0

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In Materials Chemistry

Citations in the corpus

Production and processing of graphene and related materials (2020, background): “[406, 407], who not only extended the investigation to other databases (including the Materials Project database and the Crystallographic Open Database), but also validated their results against accurate van-der-Waals density-functionaltheory calculations of the binding energy.”
The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals (2018, methodology): “This is in fact supported by the full phonon calculations by Mounet et al for ∼ 250 isolated monolayers predicted to be easily exfoliable from experimentally known layered bulk phases [18].”