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Molecular spectroscopy and electro-optical effect of I52 liquid crystal molecules studied under the influence of an external electric field (THz): a theoretical approach

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Abstract

In the present work, we have calculated the electro-optical effect of the I52 (4-Ethyl-2-fluoro-4′-[2-(4-pentyl-cyclohexyl)-ethyl]-biphenyl) liquid crystal (LC) molecules under the influence of an external electric field in the THz frequency region. The electro-optical calculation has been performed with the help of a theoretical model which is developed for the organic compounds (liquid crystal), and also suitable for the terahertz (THz) device application. The theoretical model gives the electro-optical properties and correlates with experimental evidence. The birefringence, order parameter, refractive index, dipolar strength, and HOMO-LUMO of the I52 molecules have been calculated theoretically. By increasing the electric field on the molecules, the order parameter and birefringence show positive as well as negative values. The I52 LC molecule behaves as an insulator due to having a large bandgap (5.08 eV).

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Data availability

The datasets generated during and analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgments

N. Kumar is very thankful to the University Grants Commission (UGC) New Delhi for providing fellowship to this work (NFSC). P. Singh is grateful to UGC for providing a non-net companionship. The authors are very thankful to Dr. Anakuthil Anoop Ayyappan (IIT, Kharagpur, WB) for providing computational help.

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Authors and Affiliations

  1. Department of Physics, School of Physical & Decision Sciences, Babasaheb Bhimrao Ambedkar University, Vidya Vihar, Raebareli Road, Lucknow, UP, 226025, India

    Narinder Kumar, Pawan Singh, Khem B. Thapa & Devesh Kumar

  2. Department of Physics, Sri J. N. P. G College (KKC), Charbagh, Lucknow, 226001, India

    Pranav Upadhyay

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  1. Narinder Kumar
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  2. Pawan Singh
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  3. Khem B. Thapa
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  4. Pranav Upadhyay
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  5. Devesh Kumar
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Contributions

Theoretical modeling and preparation of the manuscript has been done by Narinder Kumar and Pawan Singh provided the analysis of the theoretical model, while the other co-authors, Dr. Khem B. Thapa, Dr. Pranav Upadhyay, and Dr. Devesh Kumar, discussed the results and check the manuscript.

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Correspondence to Narinder Kumar.

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Kumar, N., Singh, P., Thapa, K.B. et al. Molecular spectroscopy and electro-optical effect of I52 liquid crystal molecules studied under the influence of an external electric field (THz): a theoretical approach. J Mol Model 27, 11 (2021). https://doi.org/10.1007/s00894-020-04649-1

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