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首页> 外文期刊>Applied Surface Science >Metallic two-dimensional C_3N allotropes with electron and ion channels for high-performance Li-ion battery anode materials
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Metallic two-dimensional C_3N allotropes with electron and ion channels for high-performance Li-ion battery anode materials

机译：具有电子和离子通道的金属二维C_3N同种异体，用于高性能锂离子电池阳极材料

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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.
机译：由于其独特的机械，电气和热性能和不同的结构，二维单层C3N在许多领域引起了很多关注。但是，这些属性的物理来源缺乏系统和清晰的理解。在这项工作中，三种动态稳定的金属C3N同种异物进行了计算研究。所有这些结构的粘性能量在实验报告的半导体C3N结构的0.09eV /原子范围内。密度函数理论计算表明，二维C3N的金属性可以归因于碳链的连续性，其形成自由电子通过的通道。此外，额外的计算表明，C3N同种异物具有优异的机械性能，良好的电子电导率和Li迁移能力（其中C-C链提供锂离子的良好迁移通道）。这些属性使C3N成为锂离子电池阳极材料的有希望的候选者。我们的研究结果表明，通过控制原子的布置来调节这些材料的电化学性质的物理机械基础。该研究还提供了用于调制二维材料的结构和性质的新思路，并指出了持续开发和应用C-N材料和装置的方向。

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  • 来源
    《Applied Surface Science》 |2020年第jul15期|146254.1-146254.8|共8页
  • 作者

    Guo Gencai; Wang Ruzhi; Luo Siwei; Ming Bangming; Wang Changhao; Zhang Ming; Zhang Yuefei; Yan Hui;

  • 作者单位

    Beijing Univ Technol Coll Mat Sci & Engn Key Lab Adv Funct Mat Educ Minist China Beijing 100124 Peoples R China;

    Beijing Univ Technol Coll Mat Sci & Engn Key Lab Adv Funct Mat Educ Minist China Beijing 100124 Peoples R China;

    Beijing Univ Technol Coll Mat Sci & Engn Key Lab Adv Funct Mat Educ Minist China Beijing 100124 Peoples R China;

    Beijing Univ Technol Coll Mat Sci & Engn Key Lab Adv Funct Mat Educ Minist China Beijing 100124 Peoples R China;

    Beijing Univ Technol Coll Mat Sci & Engn Key Lab Adv Funct Mat Educ Minist China Beijing 100124 Peoples R China;

    Beijing Univ Technol Coll Mat Sci & Engn Key Lab Adv Funct Mat Educ Minist China Beijing 100124 Peoples R China;

    Beijing Univ Technol Inst Microstruct & Property Adv Mat Beijing 100124 Peoples R China;

    Beijing Univ Technol Coll Mat Sci & Engn Key Lab Adv Funct Mat Educ Minist China Beijing 100124 Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

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

    机译：C3N Allotropes;二维材料;锂离子电池;金属行为;第一原理计算;

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