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Theoretical study of electronic and nonlinear optical properties of novel graphenylene-based materials with donor–acceptor frameworks

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Abstract

A new functionalized graphenylene-based structure was designed by adsorbing of alkali metals M3 and superalkali M3O (M = Li, Na, K) on graphenylene (BPC) surface. The spectral data show that the spectral properties of the M3O@BPC system are very similar because the two-dimensional material plays a major role in the main transition. However, for M3@BPC system, the spectral shapes of the three systems show significant changes compared to each other because the different alkali metals play a major role in the main transition process. The calculation results show that the introduction of superalkali does not significantly increase the first polarizability; however, the introduction of alkali metals can obtain considerable nonlinear optical materials. For M3@BPC system, the first hyperpolarizability increases significantly when heavier alkali metal is introduced into the two-dimensional structure, which is found to be 866,290.9 au for K3@ BPC. A two-level model and first hyperpolarizability density can explain the large first polarizability of these systems.

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Funding

The work was supported by the start-up Foundation of Fujian University of Technology (GY-Z13109), Natural Science Foundation of Fujian Province (grant no.: 2021J011079, 2018J01586, 2019J01785), education department of Fujian Province (grant no.: JAT170393, JT180331). Development Foundation of Fujian University of Technology (GY-Z160127), Science and Technology Department of Fujian Province (2019J01785), Science and Technology Major Special Project of Fujian Province (2014HZ0005-1), Industrial Technology joint Innovation Project of Fujian Province (2015–779), Fujian Province Science and Technology Innovation Leaders (GY-Z17142). Supported by Program for Innovative Research Team in Science and Technology in Fujian Province University.

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Authors and Affiliations

  1. School of Electronic, Electrical Engineering and Physics, Fujian University of Technology, Fuzhou, Fujian, 350118, People’s Republic of China

    Yao-Dong Song, Wei-Wei Gao, Zhixiong He & Yan Wu

  2. Fujian Provincial Key Laboratory of Advanced Materials Processing and Application, Fuzhou, People’s Republic of China

    Qian-Ting Wang

  3. Sanming University, Sanming, Fujian, 365004, People’s Republic of China

    Qian-Ting Wang

  4. Fujian Provincial Engineering Research Center of Die & Mold, Fuzhou, People’s Republic of China

    Qian-Ting Wang

  5. Mould Technology Development Base of Fujian Province, Fuzhou, People’s Republic of China

    Qian-Ting Wang

  6. Fuzhou Innovation Platform for Novel Materials and Mould Technology, Fuzhou, People’s Republic of China

    Qian-Ting Wang

  7. Fujian University of Technology, Fuzhou, Fujian, 350118, People’s Republic of China

    Qian-Ting Wang

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  1. Yao-Dong Song
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  2. Qian-Ting Wang
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  3. Wei-Wei Gao
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  4. Zhixiong He
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  5. Yan Wu
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Contributions

Yao-Dong Song performed the theoretical calculation, data analysis, writing, review, and editing. Qian-Ting Wang supervised the project. Wei-wei Gao performed the theoretical calculation. Zhixiong He performed the theoretical calculation. Yan Wu performed the data analysis.

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Correspondence to Yao-Dong Song or Qian-Ting Wang.

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Song, YD., Wang, QT., Gao, WW. et al. Theoretical study of electronic and nonlinear optical properties of novel graphenylene-based materials with donor–acceptor frameworks. J Mol Model 28, 165 (2022). https://doi.org/10.1007/s00894-022-05162-3

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