The metallic C6S monolayer with high specific capacity for K-ion batteries |
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| Authors: | M Tang U Schwingenschlögl G Yang |
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| Institution: | 1. State Key Laboratory of Metastable Materials Science & Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, China;2. Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education, Northeast Normal University, Changchun 130024, China;3. Applied Physics Program, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia |
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| Abstract: | K-ion batteries (KIBs) attract considerable attention due to the abundance of K, high-working voltages, and chemical similarity with Li, enabling the utilization of mature Li-ion technology. However, shortage of high-performance anode materials is a critical obstacle for the development of KIBs. Through first-principles swarm-intelligence structural search, we identify a potential anode material, the C6S monolayer, which provides not only a remarkably high specific capacity of 1546 mAh/g but also a low diffusion barrier of 0.11 eV and a low open-circuit voltage of 0.21 V. Inherent metallicity originates from delocalized π electrons. |
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| Keywords: | K-ion battery Anode Specific capacity Diffusion barrier C–S monolayer |
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