期刊
PHYSICAL REVIEW LETTERS
卷 118, 期 10, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.118.106101
关键词
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资金
- National Science Foundation [DMR-1307840]
- Center for Bright Beams [DMR-1542776, PHY-1549132]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1556783, 1542776] Funding Source: National Science Foundation
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).
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