Journal of Synthetic Crystals, Volume. 53, Issue 3, 519(2024)

First-Principles Study on the Photoelectric Properties of N and As Doped Two-Dimensional GeC

LI Ping1, QIN Yanjun1, PANG Guowang1, TANG Yuzhu2, ZHANG Yao2, WANG Peng2, and LIU Chenxi3、*
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  • 1[in Chinese]
  • 2[in Chinese]
  • 3[in Chinese]
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    Based on the first-principles calculations of density functional theory, the stability, electronic structure, and optical properties of single layer GeC, N-doped, As doped, and N-As doped GeC systems were systematically studied. The results show that the single layer GeC is a direct bandgap semiconductor with the bandgap of 2.10 eV. Compared with the single layer GeC, the bandgap and work function of the doped system decrease, indicating that the required energy for electronic transition is relatively small in our doped system. Moreover, the light absorption coefficient of the doped system improves, and the absorption band edge has also undergone a red shift, effectively expanding the response range of the system to light and improving the absorption ability of the system to photons. In addition, the As doped GeC system not only exhibits impurity levels near the Fermi level, but also shows the optimal optical properties such as absorption coefficient, static dielectric function, and extinction coefficient in the low energy region. The above research can provide a theoretical basis for the preparation of relevant GeC photoelectric experiments.

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    LI Ping, QIN Yanjun, PANG Guowang, TANG Yuzhu, ZHANG Yao, WANG Peng, LIU Chenxi. First-Principles Study on the Photoelectric Properties of N and As Doped Two-Dimensional GeC[J]. Journal of Synthetic Crystals, 2024, 53(3): 519

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    Paper Information

    Category:

    Received: Oct. 8, 2023

    Accepted: --

    Published Online: Jul. 30, 2024

    The Author Email: Chenxi LIU (liuchenxi4674@sina.com)

    DOI:

    CSTR:32186.14.

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