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Electronic and optical properties of pristine and alkali metal atom-adsorbed QPHT-graphene: first-principles calculations

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Abstract

In this paper, a pioneering study of the electronic and optical properties of QPHT-graphene after adsorbing three types of alkali metal atoms (Li/Na/K) was conducted using first-principles calculations based on density functional theory. The electronic properties study covers TDOS, PDOS, and Bader charge analyses, in addition to charge density difference. The optical properties study considers the complex dielectric function, complex refractive function, absorption coefficient, reflection coefficient and energy loss function under three types of polarization. The results show that all configurations exhibit a good optical response within a wide energy range of 0–25 eV and are anisotropic under all three polarization types. Under \(E_{x}\) and \(E_{y}\) polarizations, the adsorption of alkali metal atoms significantly enhances the absorptivity, reflectivity, and refractivity of the pristine QPHT-graphene. As the atomic number increases, it shows a regular oscillatory behavior. Under \(E_{z}\) polarization, the QPHT-graphene optical response is concentrated in the high-frequency ultraviolet region, i.e., higher than 10 eV, and alkali metal atom adsorption has little effect on its optical properties. These results show that alkali metal atom adsorption can effectively modulate the optical properties of QPHT-graphene. This research can help to further understand the electronic and optical properties of QPHT-graphene and is instructive in promoting the application of new two-dimensional nanocarbon materials in the field of optoelectronics.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: There is no data in this article, all results have been shared in the publication.]

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant no. 52072132).

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Authors and Affiliations

  1. Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, Guangdong Engineering Technology Research Center of Efficient Green Energy and Environment Protection Materials, SPTE, South China Normal University, Guangzhou, 510006, China

    Tian-Chong Qiu & Zhi-Gang Shao

  2. Guangdong-Hong Kong Joint Laboratory of Quantum Matter, Frontier Research Institute for Physics, South China Normal University, Guangzhou, 510006, China

    Zhi-Gang Shao

  3. Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou, 730000, China

    Cang-Long Wang & Lei Yang

  4. School of Nuclear Science and Technology, University of Chinese Academy of Sciences, Beijing, 100049, China

    Cang-Long Wang & Lei Yang

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  1. Tian-Chong Qiu
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  2. Zhi-Gang Shao
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  3. Cang-Long Wang
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  4. Lei Yang
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Contributions

T-CQ: writing—original draft, data curation. Z-GS: writing—review and editing, supervision, conceptualization. C-LW: writing—review and editing, conceptualization. LY: writing—review and editing.

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Correspondence to Zhi-Gang Shao or Cang-Long Wang.

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The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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Qiu, TC., Shao, ZG., Wang, CL. et al. Electronic and optical properties of pristine and alkali metal atom-adsorbed QPHT-graphene: first-principles calculations. Eur. Phys. J. B 96, 103 (2023). https://doi.org/10.1140/epjb/s10051-023-00572-5

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  • DOI: https://doi.org/10.1140/epjb/s10051-023-00572-5

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