Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials

Abstract

The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic clusters in a structure's unit cell, and determines their scaling with cell size. The search yielded 826 stable layered materials, which are considered as candidates for the formation of two-dimensional monolayers via exfoliation. Density-functional theory calculates the exfoliation energy of each material and 681 monolayers are found to exhibit exfoliation energies below those of certain already-extant two-dimensional materials, indicating the possibility of exfoliating them from bulk phases. The crystal structures of these two-dimensional materials provide templates for future theoretical searches of stable two-dimensional materials. The optimized structures and other data for all 826 monolayers are provided at https://materialsweb.org .

References in corpus (11)

• Electric Field Effect in Atomically Thin Carbon Films
• Phosphorene: A New 2D Material with High Carrier Mobility
• Van der Waals Density Functional for General Geometries
• Van der Waals density functionals applied to solids
• Synthesis of Large-Area MoS2 Atomic Layers with Chemical Vapor Deposition
• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• Giant Piezoelectricity in Monolayer Group IV Monochalcogenides: SnSe, SnS, GeSe and GeS
• Graphene Spin Valve Devices
• Theory of Half Metal-Superconductor Heterostructures
• Ferroelectric Rashba Semiconductors as a novel class of multifunctional materials

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