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WIREs Comput Mol Sci
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High‐throughput computational screening of layered and two‐dimensional materials

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The successful exfoliation of graphene and other kinds of two‐dimensional (2D) materials from their corresponding three‐dimensional (3D) bulk counterparts has inspired researchers to screen layered bulk compounds as parent materials for potential 2D materials. With the rapid development of supercomputers and high‐performance computations, high‐throughput materials screening is a growing new power in materials science for the discovery of novel kinds of materials with desired functionality. Recently, many parent 3D bulks have been identified by high‐throughput screening from materials databases for potential 2D materials, and several 2D materials databases are established through numerous efforts. In addition, on the basis of high‐throughput computations for electronic properties and data‐mining algorithms, several functional layered and 2D materials, such as electrode materials, photohydrolytic catalysts, half metals, piezoelectric monolayers and heterostructures, have been achieved. In this review, we summarize the recent progress in the high‐throughput screening of parent candidates for 2D materials and their further applications, and the challenges and perspectives are also briefly discussed. We highly expect that this review could lead the way forward in the discovery of novel 2D materials and provide a guide for the further development of 2D materials. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory
(a) Schematic depiction for the computation of the interlayer binding energy and (b) a binding energy curve. (c) Comparison of the binding energies calculated by RPA, VV10, and rescaled VV10 functionals. (d) Comparison of some different functionals relative to the RPA results. (Reprinted with permission from Reference . Copyright 2012 American Physical Society)
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(a) Screening algorithm for weakly bonded solids with 1D and 2D substructures. (b) Some examples of lattice commensurate heterostructures. (Reprinted with permission from Reference . Copyright 2017 American Chemical Society)
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Structures and space groups for some representative layered materials. (Reprinted with permission from Reference . Copyright 2018 John Wiley & Sons, Inc.)
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(a) Flow diagram for the high‐throughput screening approach for 2D photohydrolytic catalysts. (b) Algorithm for dimension classification. (Reprinted with permission from Reference . Copyright 2018 John Wiley & Sons, Inc.)
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(a) Flow diagram for the screening approach for Na‐intercalated layered materials. (b) Structures of some representative sodium‐intercalated layered materials. (Reprinted with permission from Reference . Copyright 2018 Springer Nature)
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Screening steps of 2D materials. (Reprinted with permission from Reference . Copyright 2017 Springer Nature)
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(a) Schematic depiction for the fundamental steps for the screening of low‐dimensional materials of a parent 3D bulk (here MgPS3). (b–e) Examples of some nontrivial layered structures. (b) Monoclinic or triclinic structures whose layers are not along a standard crystallographic; (c) layered structures whose constitutive layers extend over multiple unit cells; (d) layers which have partial overlap along the stacking direction and no manifest separation between them; (e) layered structures containing subunits with different dimensionalities. (Reprinted with permission from Reference . Copyright 2018 Springer Nature)
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Some challenging structures: (a) layers along other axes; (b) corrugated layers; (c) thick layers and (d) nonbonded layers. (e–h) Schematic depiction for the topology‐scaling algorithm. The black balls represent a cluster of the bonded atoms in a unit cell. Other colored balls represent the periodic image of the cluster in a 2 × 2 × 2 supercell. Here, n = 2. (Reprinted with permission from Reference . Copyright 2017 American Physical Society)
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Electronic Structure Theory > Density Functional Theory
Structure and Mechanism > Computational Materials Science

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