• Journal of Inorganic Materials
  • Vol. 37, Issue 5, 527 (2022)
Gang YUAN1, Xinguo MA1,2,*, Hua HE2, Shuiquan DENG3..., Wangyang DUAN1, Zhengwang CHENG1 and Wei ZOU1|Show fewer author(s)
Author Affiliations
  • 11. School of Science, Hubei University of Technology, Wuhan 430068, China
  • 22. Hubei Engineering Technology Research Center of Energy Photoelectric Device and System, Wuhan 430068, China
  • 33. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China
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    DOI: 10.15541/jim20210317 Cite this Article
    Gang YUAN, Xinguo MA, Hua HE, Shuiquan DENG, Wangyang DUAN, Zhengwang CHENG, Wei ZOU. Plane Strain on Band Structures and Photoelectric Properties of 2D Monolayer MoSi2N4[J]. Journal of Inorganic Materials, 2022, 37(5): 527 Copy Citation Text show less

    Abstract

    Two-dimensional (2D) monolayer MoSi2N4 has attracted wide attention due to its excellent carrier transport capacity and chemical stability. However, the relationship between its photoelectric properties and applied plane strain has not been thoroughly explored. The effect of plane strain on band structures and photoelectric properties of 2D monolayer MoSi2N4 is revealed by the plane-wave ultrasoft pseudopotentials. The results show that the monolayer MoSi2N4 is an indirect band gap semiconductor. Its top of valance band is dominated by Mo4d orbitals and partly contributed by N2p orbitals, while its bottom of conduction band is mainly contributed by Mo4d orbitals. Under tensile strain, band gap of monolayer MoSi2N4 narrows gradually and effective mass of photogenerated carriers decreases continuously. Under compressive strain, the band gap widens gradually and the effective mass increases slowly. It is worth noting that a compressive strain (ε=-2.8%) results in transition form indirect to direct band gap. Optical absorption of monolayer MoSi2N4 exhibits obvious anisotropy, which edge shifts in different degree under the plane strain, effectively expanding the spectral response range of the system and beneficial to the photoelectric properties. These results provide a theoretical guidance for further research on the application of 2D monolayer MoSi2N4 in the field of new tunable nano optoelectronic devices.
    Gang YUAN, Xinguo MA, Hua HE, Shuiquan DENG, Wangyang DUAN, Zhengwang CHENG, Wei ZOU. Plane Strain on Band Structures and Photoelectric Properties of 2D Monolayer MoSi2N4[J]. Journal of Inorganic Materials, 2022, 37(5): 527
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