Journal
PHYSICS LETTERS A
Volume 384, Issue 28, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.physleta.2020.126741
Keywords
C3N; Nanoribbons; First-principles calculations; Li-ion batteries
Categories
Funding
- National Natural Science Foundation of China (NSFC) [11804012, 11774017, 51761135129]
- Beijing Municipal Education Commission [KM201910005009]
- Beijing municipal high level innovative team building program [IDHT20170502]
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The potential of C3N nanoribbons used as anode material for lithium-ion batteries has been systematically investigated through first-principles calculations. The results suggest that C3N nanoribbons have excellent mechanical properties (stiffness ranging from 286.28 to 412.69 Nm(-1)) and good electronic conductivity (with a bandgap of 0-0.31 eV). Further studies reveal that the H-passivated C3N nanoribbons have high Li insertion capacity (708.60 mAhg(-1)) and significantly enhanced Li binding strength (0.21-2.11 eV) without the sacrifice of Li mobility. The high stiffness, superior cycle performance, good electronic conductivity, and excellent Li migration capability indicate the great potential of C3N nanoribbons to be an anode material. The calculated results provide the valuable insights for the development of high-performance C3N nanoribbons electrode materials in lithium-ion batteries. (C) 2020 Elsevier B.V. All rights reserved.
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