Design Rules for Discovering 2D Materials from 3D Crystals

Two-dimensional (2D) materials are championed as potential components for novel technologies due to the extreme change in properties that often accompanies a transition from the bulk to a quantum-confined state. While the incredible properties of existing 2D materials have been investigated for numerous applications, the current library of stable 2D materials is limited to a relatively small number of material systems, and attempts to identify novel 2D materials have found only a small subset of potential 2D material precursors. Here I present a rigorous, yet simple, set of criteria to identify 3D crystals that may be exfoliated into stable 2D sheets and apply these criteria to a database of naturally occurring layered minerals. These design rules harness two fundamental properties of crystals—Mohs hardness and melting point—to enable a rapid and effective approach to identify candidates for exfoliation. It is shown that, in layered systems, Mohs hardness is a predictor of inter-layer (out-of-plane) bond strength while melting point is a measure of intra-layer (in-plane) bond strength. This concept is demonstrated by using liquid exfoliation to produce novel 2D materials from layered minerals that have a Mohs hardness less than 3, with relative success of exfoliation (such as yield and flake size) dependent on melting point.Bachelor of Scienc