Paper 2D+MI-MoA5
Discovery of over 1000 New Two-dimensional Materials, 487 One-dimensional Molecular Wires and 98 Naturally Occurring Heterostructures

Monday, October 30, 2017, 3:00 pm, Room 15

Layered materials held together by weak interactions including van der Waals forces, such as graphite, have attracted interest for both technological applications and fundamental physics. Only a few dozen two-dimensional van der Waals solids have been subject to considerable research focus, although there likely to be many more and which could have superior properties. In this work, we identify 1173 two-dimensional layered materials and 487 materials that consist of weakly bonded one-dimensional molecular chains out of 58097 inorganic materials in the Materials Project. This is an order of magnitude increase in the number of identified materials, with most materials not known as two- or one-dimensional materials. To achieve this, we developed a novel data mining algorithm that determines the dimensionality of weakly bonded components contained in bulk, 3D crystal structures based on atomic bond lengths. Data mining allows for screening of all materials in the database, including but not confined to materials belonging to known families of two- or one-dimensional materials. Moreover, we identify 98 weakly bonded heterostructures that exist as bulk materials, opening new possibilities for much-studied assembly of van der Waals heterostructures.

Data on the families of materials, band gaps and point groups for the materials identified in this work are presented. Point group and piezoelectricity in layered materials are also evaluated in single-layer forms. 325 of these materials are expected to have piezoelectric monolayers with a variety of forms of the piezoelectric tensor. This work significantly extends the scope of potential low-dimensional weakly bonded solids to be investigated.