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

Michael Ashton, Joshua Paul, Susan B. Sinnott, Richard G. Hennig

Research output: Contribution to journalArticlepeer-review

176 Scopus citations

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 that are considered as candidates for the formation of two-dimensional monolayers via exfoliation. Density-functional theory was used to calculate the exfoliation energy of each material and 680 monolayers emerge with exfoliation energies below those of already-existent two-dimensional materials. The crystal structures of these two-dimensional materials provide templates for future theoretical searches of stable two-dimensional materials. The optimized structures and other calculated data for all 826 monolayers are provided at our database (https://materialsweb.org).

Original languageEnglish (US)
Article number106101
JournalPhysical review letters
Volume118
Issue number10
DOIs
StatePublished - Mar 7 2017

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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