Density Functional Theory (DFT) Study of a Binary Mixture of MBBA and PAA Liquid Crystal for THz Application

Authors

Mirtunjai Mishra, Department of Physics, School for Physical & Decision Sciences, Babasaheb Bhimrao Ambedkar University, Uttar Pradesh 226025, India
Narinder Kumar, Department of Physics, School of Applied & Life Sciences, Uttaranchal University, Dehradun, Uttarakhand-248007, IndiaFollow
Pawan Singh, Department of Physics, School for Physical & Decision Sciences, Babasaheb Bhimrao Ambedkar University, Uttar Pradesh 226025, India
B. S. Rawat, Department of Physics, School of Applied & Life Sciences, Uttaranchal University, Dehradun, Uttarakhand-248007, India
Reena Dhyani, Department of Physics, School of Applied & Life Sciences, Uttaranchal University, Dehradun, Uttarakhand-248007, India
Devendra Singh, Department of Physics, School for Physical & Decision Sciences, Babasaheb Bhimrao Ambedkar University, Uttar Pradesh 226025, India
Devesh Kumar, Department of Physics, Siddharth University, Uttar Pradesh 272202, India

Abstract

The present scenario expresses the electro-optical effect of abinary mixture of MBBA and PAA liquid crystal studied under the impact of the electric field in THz frequency. The binary mixture has a negative order parameter, negative birefringence, and a nematic phase stability under such an electric field. The refractive index remains constant at high THz frequency. The director angle is sensitive to THz frequency, contributing to the maximum fluctuation. The atomic contribution of a binary mixture is approximately equal to the molecular contribution. The binary mixture has a remarkably high bandgap. The C-H, O-C, C-N atom stretching, and wagging of alkyl chain contribute to the dipolar strength of the binary mixture.

Recommended Citation

Mishra, Mirtunjai; Kumar, Narinder; Singh, Pawan; Rawat, B. S.; Dhyani, Reena; Singh, Devendra; and Kumar, Devesh (2022) "Density Functional Theory (DFT) Study of a Binary Mixture of MBBA and PAA Liquid Crystal for THz Application," Makara Journal of Science: Vol. 26: Iss. 4, Article 5.
DOI: 10.7454/mss.v26i4.1412
Available at: https://scholarhub.ui.ac.id/science/vol26/iss4/5