Stable, Single-Layer MX 2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure

Recent studies have revealed that single-layer transition-metal oxides and dichalcogenides (MX 2) might offer properties superior to those of graphene. So far, only very few MX 2 compounds have been synthesized as suspended single layers, and some of them have been exfoliated as thin sheets. Using first-principles structure optimization and phonon calculations based on density functional theory, we predict that, out of 88 different combinations of MX 2 compounds, several of them can be stable in free-standing, single-layer honeycomb-like structures. These materials have two-dimensional hexagonal lattices and have top-view appearances as if they consisted of either honeycombs or centered honeycombs. However,…

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