Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials.
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).
Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611-6400, USA.
Michael
M
Ashton
Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611-6400, USA.
Joshua
J
Paul
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16801-7003, USA.
Susan B
SB
Sinnott
Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611-6400, USA.
Richard G
RG
Hennig