There is a great need for 2D materials and their extraordinary properties. Most of these materials discovered so far are synthesized from 3D Van Der Waals crystals. However, the small number of such parenting structures limits the discovery of novel ones. Another option is the selective electrochemical etching of 3D layered structures with intercalated atoms. Thus, this project seeks to find, among existing stable crystal structures, the ones that are layered and contain weakly bonded atoms that can be etched selectively. This was inspired by the work of Jonas Bjork et al in a paper published in the Science academic journal and that of Goowon Cheon et al. in a paper published in the ACS journal. 

First, 144,191 stable material structures are drawn from the Materials Project database with the MPRester Python library. Next, the resulting data was screened for their dimensionalities with different tolerance factors. This was done by implementing the open-source algorithm developed by Cheon G. et al, that was modified to return the types of intercalated atoms between the layers. The resulting structures were analyzed to determine the proportion of layered 3D structures present that are suitable candidates for selective electrochemical etching. We also provide statistics about the interlayer atomic species to suggest etching agents for 2D material creation. This dataset can be next used for Density Functional Theory calculations to evaluate exfoliation energies and define 3D structures that can be etched, that will lead to the creation of a database with prospective parenting materials for novel 2D materials.  

Calculations were conducted utilizing AU Easley high-performance computer accessed through a Linux-based terminal.