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A two-dimensional MoS2/C3N broken-gap heterostructure, a first principles study

机译:一个二维MOS2 / C3N破裂间隙异质结构,第一原理研究

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摘要

van der Waals (vdW) heterojunctions are of interest in two-dimensional electronic and optoelectronic devices. In this work, first-principles calculations were used to study the atomic and electronic properties of the MoS2/C3N vdW heterojunction. The results show that there is no overlap of the band gaps for the MoS2 and C3N monolayers in the heterojunction, indicating the MoS2/C3N vdW heterostructure has a type III alignment. The MoS2/C3N vdW heterostructure is a broken-gap heterojunction. The effects of biaxial strain and external electric field on the band structure of the vdW heterostructure were also investigated. The alignment type cannot be changed, but the band overlap can be tuned. The present work reveals that the MoS2/C3N heterostructures are quite favorable for applications in tunneling devices based on the broken-gap heterostructures.
机译:范德沃尔斯(VDW)异质结在二维电子和光电器件中感兴趣。 在这项工作中,用于研究MOS2 / C3N VDW异质结的原子和电子特性。 结果表明,异质结中的MOS2和C3N单层的带间隙没有重叠,表示MOS2 / C3N VDW异质结构具有III型对准。 MOS2 / C3N VDW异质结构是一个破碎的异质结。 还研究了双轴应变和外部电场对VDW异质结构的带结构的影响。 对齐类型无法改变,但可以调整频带重叠。 本作者揭示了MOS2 / C3N异质结构对于基于破裂间隙异质结构的隧道装置中的应用非常有利。

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  • 来源
    《RSC Advances》 |2019年第34期|共7页
  • 作者

    Yang Yaxiao; Wang Zhiguo;

  • 作者单位

    Univ Elect Sci &

    Technol China Sch Elect Sci &

    Engn Ctr Publ Secur Technol Chengdu Sichuan Peoples R China;

    Univ Elect Sci &

    Technol China Sch Elect Sci &

    Engn Ctr Publ Secur Technol Chengdu Sichuan Peoples R China;

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

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