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Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level

Journal of Molecular Modeling volume 27, Article number: 12 (2021) Cite this article

Abstract

In the present investigation, we use a dual computational approach (at single molecular and solid-state levels) to explore the optoelectronic and nonlinear optical (NLO) properties of cross-shaped derivatives. The solid-state electronic band structures of the compounds 1–3 (the derivatives of tetracarboxylic acid in cross-shaped having the core of benzene (1), pyrazinoquinoxaline (2), and tetrathiafulvalene (3)) are calculated. The calculated band gaps for compounds 1–2 are found to be direct bad gaps and compound 3 to be indirect bad gap with energy gaps of 2.749, 1.765, and 0.875 eV, respectively. The important optical properties including refractive index, absorption coefficients, loss functions, and extinction coefficient of these semiconductors are calculated at bulk level to seek their potential applications as efficient optoelectronic materials. Additionally, we use the Lorentz approximation to calculate the third-order NLO susceptibilities of compounds 1–3 using the molecular hyperpolarizability and solid-state parameters. The calculated third-order NLO susceptibilities of compounds 1–3 are found to be 6.92 × 10−12, 64.0 × 10−12, and 26.3 × 10−12 esu, respectively. Thus, the present study not only provides a way to connect the calculated third-order molecular NLO polarizability to NLO susceptibilities for compounds 1–3 through Lorentz approximation but also highlights the importance of central core modifications on their NLO susceptibilities.

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Acknowledgments

The authors from the King Khalid University extend their appreciations to Deanship of Scientific Research at King Khalid University for funding the work through the general research project (RGP2-109-41).

Funding

Shabbir Muhammad, Abdullah G. Al-Sehemi, and Zouhaier Aloui acknowledge the funding from Deanship of Scientific Research at King Khalid University, Saudi Arabia.

Author information

Affiliations

  1. Department of Chemistry, University of Agriculture Faisalabad, Faisalabad, 38000, Pakistan

    Rao Aqil Shehzad & Javed Iqbal

  2. Research Center for Advanced Material Science (RCAMS), King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Shabbir Muhammad

  3. Department of Physics, College of Science, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Shabbir Muhammad

  4. Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha, 61413, Saudi Arabia

    Abdullah G. Al-Sehemi & Zouhaier Aloui

  5. Department of Physics, University of Agriculture, Faisalabad, 38040, Pakistan

    Muhammad Yaseen

  6. Laboratoire de Chimie des Materiaux, Faculte des Sciences de Bizerte, Universite de Carthage, 7021 Zarzouna, Tunisia., Universit e de Carthage, 7021, Zarzouna, Tunisia

    Zouhaier Aloui

  7. Department of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan, 64200, Pakistan

    Muhammad Khalid

Authors
  1. Rao Aqil Shehzad
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  2. Shabbir Muhammad
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  3. Javed Iqbal
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  4. Abdullah G. Al-Sehemi
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  5. Muhammad Yaseen
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  6. Zouhaier Aloui
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  7. Muhammad Khalid
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Contributions

Rao Aqil Shehzad and Shabbir Muhammad conceived the research idea while Javed Iqbal and Abdullah G. Al-Sehemi helped in performing calculations. Muhammad Yaseen, Zouhaier Aloui, and Muhammad Khalid have contributed in interpretations, plotting, and writing of results, respectively.

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Correspondence to Shabbir Muhammad or Javed Iqbal.

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Shehzad, R.A., Muhammad, S., Iqbal, J. et al. Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level. J Mol Model 27, 12 (2021). https://doi.org/10.1007/s00894-020-04619-7

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  • DOI: https://doi.org/10.1007/s00894-020-04619-7

Keywords

  • Dielectric function
  • Extinction coefficient
  • Refractive index
  • Third-order NLO polarizability
  • Third-order NLO susceptibility