Abstract
Transition metal dinitrides (TMDNs) have attracted increasing attention for their rich chemistry, intriguing properties, and potential applications in electronic devices and electrodes. The similarity in atomic ratio with transition-metal dichalcogenide (TMD) sheets leads to an assumption in previous studies that TMDN sheets adopt similar geometry to that of TMD sheets. Here, using global particle-swarm optimization method combined with first-principles calculations, we show a distinct structure of YN2 monolayer containing isolated N2 dimers labeled as O-YN2, which is dynamically, thermally and mechanically stable, and energetically favorable over the previously predicted H- and T-YN2 monolayer structures. Moreover, because of its unique atomic configuration, the O-YN2 sheet is metallic, providing an intrinsic advantage in electrical conductivity over those semiconducting or insulating transition-metal oxides and TMD layers. In particular, we find that O-YN2 is a promising anode material for potassium ion...
Published Version
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