Databases of 2D material-substrate interfaces and 2D charged building blocks

Abstract

Discovery of materials using “bottom-up” or “top-down” approach is of great interest in materials science. Layered materials consisting of two-dimensional (2D) building blocks provide a good platform to explore new materials in this respect. In van der Waals (vdW) layered materials, these building blocks are charge neutral and can be isolated from their bulk phase (top-down), but usually grow on substrate. In ionic layered materials, they are charged and usually cannot exist independently but can serve as motifs to construct new materials (bottom-up). In this paper, we introduce our recently constructed databases for 2D material-substrate interface (2DMSI), and 2D charged building blocks. For 2DMSI database, we systematically build a workflow to predict appropriate substrates and their geometries at substrates, and construct the 2DMSI database. For the 2D charged building block database, 1208 entries from bulk material database are identified. Information of crystal structure, valence state, source, dimension and so on is provided for each entry with a json format. We also show its application in designing and searching for new functional layered materials. The 2DMSI database, building block database, and designed layered materials are available in Science Data Bank at https://doi.org/10.57760/sciencedb.j00113.00188.