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Abstract:
Two-dimensional monolayer C3N has attracted much attention in many fields, owing to its unique mechanical, electrical and thermal properties and diverse structure. However, the physical origin of these properties lacks a systematic and clear understanding. In this work, three dynamically stable metallic C3N allotropes were computationally investigated. The cohesive energy of all these structures is within 0.09 eV/atom of that of the experimentally reported semi-conductive C3N structure. Density-functional theory calculations showed that the metallicity of two-dimensional C3N can be attributed to the continuity of the carbon chains, which form channels for passage of free electrons. Furthermore, additional calculations showed that the C3N allotropes possess excellent mechanical properties, good electronic conductivity and Li migration capability (wherein the C-C chains provide a good migration channel for lithium ions). These properties make C3N a promising candidate for Li-ion battery anode materials. Our findings suggest a physical mechanistic basis for modulating the electrochemical properties of such materials by controlling the arrangement of atoms. The study also provides new ideas for the modulation of the structure and properties of two-dimensional materials and points out a direction for the ongoing development and application of C-N materials and devices.
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Source :
APPLIED SURFACE SCIENCE
ISSN: 0169-4332
Year: 2020
Volume: 518
6 . 7 0 0
JCR@2022
ESI Discipline: MATERIALS SCIENCE;
ESI HC Threshold:169
Cited Count:
WoS CC Cited Count: 29
SCOPUS Cited Count: 31
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 8
Affiliated Colleges: