Kumar Narinder, Singh Pawan, Thapa Khem B, Upadhyay Pranav, Kumar Devesh
Department of Physics, School of Physical & Decision Sciences, Babasaheb Bhimrao Ambedkar University, Vidya Vihar, Raebareli Road, Lucknow, UP, 226025, India.
Department of Physics, Sri J. N. P. G College (KKC), Charbagh, Lucknow, 226001, India.
J Mol Model. 2021 Jan 5;27(1):11. doi: 10.1007/s00894-020-04649-1.
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).
在本工作中，我们计算了I52（4-乙基-2-氟-4'-[2-(4-戊基环己基)乙基]联苯）液晶（LC）分子在太赫兹频率区域的外部电场影响下的电光效应。电光计算借助于一个为有机化合物（液晶）开发的理论模型进行，该模型也适用于太赫兹（THz）器件应用。该理论模型给出了电光特性，并与实验证据相关。从理论上计算了I52分子的双折射、有序参数、折射率、偶极强度和最高占据分子轨道-最低未占据分子轨道。通过增加分子上的电场，有序参数和双折射呈现正值和负值。由于具有较大的带隙（5.08电子伏特），I52液晶分子表现为绝缘体。
