AI Article Synopsis
- A sumanene monolayer with a unique Kagome-like lattice features two flat bands and two Dirac cones, which can be designed using carbon clusters.
- First-principles simulations show that surface charge doping can effectively adjust the Fermi level between these bands, allowing for the transformation of the semiconducting monolayer into a semimetal using Li/Na/K atoms.
- This doped sumanene exhibits high theoretical storage capacity, rapid charge capability, and exceptional structural stability, making it an attractive anode material for alkali-metal batteries.
Article Abstract
A sumanene monolayer, with a Kagome-like lattice and two flat bands and two Dirac cones in the band structures, can be atomically assembled by C clusters. In this paper, first-principles simulations indicate surface charge doping can purposely shift the Fermi level between Dirac cones and flat bands. Interestingly, Li/Na/K atoms can be well distributed in bowl-like structures, transforming the semiconducting sumanene monolayer into a semimetal by shifting the Fermi energy exactly to the Dirac cone. As a natural hosting platform, sumanene shows a high theoretical storage capacity (1115.7 mAh/g for Na/K). Additionally, the moderate adsorption and very low diffusion barrier (≤0.24 eV) imply a suitable open-circuit voltage and ultrafast charge. Besides, the naturally curved and flexural configuration of sumanene effectively releases the lattice expansion during charging and discharging. Therefore, doped sumanene is a compelling anode material for alkali-metal batteries with high capacity, ultrafast charge, and high structural stability.
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| http://dx.doi.org/10.1021/acs.nanolett.4c04303 | DOI Listing |
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Article Synopsis
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