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作者:

Guo, Gencai (Guo, Gencai.) | Wang, Ruzhi (Wang, Ruzhi.) (学者:王如志) | Luo, Siwei (Luo, Siwei.) | Ming, Bangming (Ming, Bangming.) | Wang, Changhao (Wang, Changhao.) | Zhang, Ming (Zhang, Ming.) | Zhang, Yuefei (Zhang, Yuefei.) (学者:张跃飞) | Yan, Hui (Yan, Hui.)

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EI SCIE

摘要:

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.

关键词:

C3N allotropes First-principles calculations Li-ion batteries Metallic behavior Two dimensional materials

作者机构:

  • [ 1 ] [Guo, Gencai]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 2 ] [Wang, Ruzhi]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 3 ] [Luo, Siwei]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 4 ] [Ming, Bangming]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 5 ] [Wang, Changhao]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 6 ] [Zhang, Ming]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 7 ] [Yan, Hui]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China
  • [ 8 ] [Zhang, Yuefei]Beijing Univ Technol, Inst Microstruct & Property Adv Mat, Beijing 100124, Peoples R China

通讯作者信息:

  • 王如志

    [Wang, Ruzhi]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Educ Minist China, Beijing 100124, Peoples R China

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来源 :

APPLIED SURFACE SCIENCE

ISSN: 0169-4332

年份: 2020

卷: 518

6 . 7 0 0

JCR@2022

ESI学科: MATERIALS SCIENCE;

ESI高被引阀值:37

JCR分区:1

被引次数:

WoS核心集被引频次: 24

SCOPUS被引频次: 23

ESI高被引论文在榜: 0 展开所有

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