Journal of Guangxi Normal University(Natural Science Edition) ›› 2021, Vol. 39 ›› Issue (6): 130-139.doi: 10.16088/j.issn.1001-6600.2020100601

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First Principles Calculations of Electronic Structure and Optical Properties of Li-Doped Janus MoSSe Monolayer

SUN Zhiyuan1, TANG Mei1, ZHANG Xinxin1, WANG Jianrong1, Nsajigwa Mwankemwa1, XIAO Yi2, ZHANG Weibin1*   

  1. 1. School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou Hubei 434023, China;
    2. Institute of Materials Science, Darmstadt University of Technology, Darmstadt 64287, Germany
  • Received:2020-10-06 Revised:2020-11-02 Online:2021-11-25 Published:2021-12-08

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Abstract: The electronic and optical properties of Li-doped Janus MoSSe monolayer were investigated based on first-principles calculations. The calculations showed that the binding energy values after Li doped were all negative values, indicating that energy is released during the doping process, and the Li-doped Janus MoSSe system was stable. The electronic structure analysis showed that there were impurity levels introduced into the forbidden band gap of Janus MoSSe. Therefore, the material changed from a direct band gap semiconductor to an indirect band gap semiconductor, and the band gap decreased accordingly. When the doping concentration reached 6.25%, the band gap reduced more, showing a better modulation effect for the electronic structure. The study of optical properties showed that the doping of Li can change the absorption coefficient and static dielectric constant ε(0) of the material. Li substitution doping increased the light absorption intensity, and enhanced its visible light absorption intensity. The results indicated that the Li doped Janus MoSSe has potential applications in solar energy harvesting or photocatalysis.

Key words: Li doped, electronic structure, absorption coefficient, dielectric function, Janus MoSSe monolayer

CLC Number: 

  • O488
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