| Summary: | Potassium ion batteries (KIBs) have received increasing popularity owing to their distinct advantages. We discover a hitherto unknown C<sub>4</sub>S nanosheet, a novel carbon-based material with carbon and sulfur consisting of pentagons and hexagons rings. The proposed C<sub>4</sub>S nanosheet is highly stable dynamically, thermodynamically, mechanically, and chemically, according to first-principles calculations. Moreover, the graphene-like C<sub>4</sub>S nanosheet is a prospective KIBs anode material, which has a metallic band structure, a relatively low diffusion barrier (0.07 eV), a large capacity (1340 mA h g<sup>−1</sup>), and an acceptable average voltage (0.44 V). Finally, we demonstrate good cycling stability of the C<sub>4</sub>S nanosheet. Our findings indicate that the proposed C<sub>4</sub>S nanosheet is a potentially favorable KIBs anode material.
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