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First-principles study of two dimensional C3N and its derivatives

机译：第一原理研究二维C3N及其衍生物

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摘要

Here we have performed a comprehensive first-principles study for electronic and mechanical properties of newly synthesized C3N and its derivatives. The C3N monolayer is evaluated to be an indirect semiconductor with a HSE06 level bandgap of 1.09 eV, which can be effectively tuned by the number of layers, stacking order and B-doping concentration. With strong polar covalent bonds, C3N is predicted to be a superior stiff material with high in-plane Young's modulus (1090.0 GPa) and thermal dynamic stability (up to 2000 K). Remarkably, the C3N monolayer possesses a fascinating bending Poisson's effect, namely, bending induced lateral contraction, which is rare in other 2D materials. What's more, C3N nanosheets can be rolled into nanotubes with a tunable bandgap corresponding to the radius of curvature. Due to high stability, suitable band gap and superior mechanical strength, two dimensional C3N will be an ideal candidate in high-strength nano-electronic device applications.
机译：在这里，我们对新合成的C3N及其衍生物的电子和力学性能进行了全面的一致性研究。 C3N单层被评估为具有1.09eV的HSE06电平带隙的间接半导体，其可以通过层数，堆叠顺序和B掺杂浓度有效地调整。 具有强极性共价键，预计C3N是具有高面内杨氏模量（1090.0GPa）和热动力稳定性（最多2000 k）的优越僵硬材料。 值得注意的是，C3N单层具有迷人的弯曲泊松效果，即弯曲诱导的横向收缩，其在其他2D材料中是罕见的。 更重要的是，C3N纳米片可以用对应于曲率半径的可调谐带隙滚到纳米管中。 由于高稳定性，合适的带隙和卓越的机械强度，二维C3N将是高强度纳米电子设备应用中的理想候选者。

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  • 来源
    《RSC Advances》 |2020年第55期|共6页
  • 作者

    Chen Zhao; Wang Haidi; Li ZhongJun;

  • 作者单位

    Hefei Univ Technol Sch Elect Sci &

    Appl Phys Hefei 230009 Anhui Peoples R China;

    Hefei Univ Technol Sch Elect Sci &

    Appl Phys Hefei 230009 Anhui Peoples R China;

    Hefei Univ Technol Sch Elect Sci &

    Appl Phys Hefei 230009 Anhui Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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