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

Abstract

We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 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, allow to identify 1825 compounds that are either easily or potentially exfoliable, including all that are commonly exfoliated experimentally. In particular, the subset of 1036 easily exfoliable cases---layered materials held together mostly by dispersion interactions and with binding energies up to $30-35$ meV$\cdot {\text{A˚}}^{-2}$---provides a wealth of novel structural prototypes and simple ternary compounds, and a large portfolio to search materials for optimal properties. For the 258 compounds with up to 6 atoms per primitive cell we comprehensively explore vibrational, electronic, magnetic, and topological properties, identifying in particular 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors.

15 pages, 5 figures, supplementary material available at https://www.nature.com/articles/s41565-017-0035-5#Sec15. Data available on the Materials Cloud https://www.materialscloud.org/discover/2dstructures/dashboard/ptable

References in corpus (19)

• Electric Field Effect in Atomically Thin Carbon Films
• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• A Higher-Accuracy van der Waals Density Functional
• Nonlocal van der Waals density functional: The simpler the better
• Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• van der Waals forces in density functional theory: The vdW-DF method
• Computing topological invariants without inversion symmetry
• Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
• One-dimensional Topological Edge States of Bismuth Bilayers
• Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials
• Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
• Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations
• Testing several recent van der Waals density functionals for layered structures
• Breakdown of optical phonons' splitting in two-dimensional materials
• A van der Waals density functional for solids
• Projector augmented-wave and all-electron calculations across the periodic table: a comparison of structural and energetic properties

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• Stability and electronic properties of two-dimensional gallium
• Thickness-dependent magnon spin transport in antiferromagnetic insulators: Crossover from quasi-three-dimensional to quasi-two-dimensional regimes
• Formation of Near-IR Excitons in Low Dimensional CuSbS${}_2$
• Crescent domain-wall pairs in anisotropic two-dimensional MnOI monolayer with fast dynamics
• A Scalable Two-Level Domain Decomposition Eigensolver for Periodic Schrödinger Eigenstates in Anisotropically Expanding Domains