Ashton Michael, Paul Joshua, Sinnott Susan B, Hennig Richard G
Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611-6400, USA.
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16801-7003, USA.
Phys Rev Lett. 2017 Mar 10;118(10):106101. doi: 10.1103/PhysRevLett.118.106101. Epub 2017 Mar 7.
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).
利用拓扑缩放算法在材料项目晶体结构数据库中搜索晶体结构中具有层状结构单元的材料。该算法识别并测量结构晶胞中键合原子簇的大小，并确定它们随晶胞大小的缩放比例。搜索得到826种稳定的层状材料，这些材料被认为是通过剥离形成二维单层的候选材料。采用密度泛函理论计算了每种材料的剥离能，发现有680种单层材料的剥离能低于已有的二维材料。这些二维材料的晶体结构为未来稳定二维材料的理论搜索提供了模板。我们的数据库（https://materialsweb.org）提供了所有826种单层材料的优化结构和其他计算数据。
