Abstract
By means of first-principles computations, we explored the potential of using Y2C monolayer as anode material for rechargeable Na-ion batteries (NIBs). As a two-dimensional electride material, Y2C monolayer is metallic and has a strong in-plane stiffness. Significant interactions between Y2C monolayer and Na atom ensure its high theoretical specific capacity of 564 mA·h/g. The Y2C monolayer also has high Na mobility and rather small average open-circuit voltages. All these characteristics suggest that the Y2C monolayer could be a promising anode material for NIBs.
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