Band-gap-tailoring in Liquid Crystals: Organizing Metal Atoms and Nanoclusters in LC Media

ABSTRACT

In this paper, we have studied a set of eleven liquid crystal (LC) molecules and focused on investigating their properties such as polarisability, entropy, dipole moment, thermal and electrical energy, specific heat capacity, band gap, etc. The variations due to doping metals atoms and their clusters have been verified by quantifying physical observables using IR, UV and NMR spectra of these compounds least known and understood experimentally. The reactivities and the stabilities of the molecules are explored using calculations such as HOMO-LUMO structures, HOMO-LUMO gap based on density functional theory. We have used DFT calculations with B3LYP/6-311 G (d, p) and LanL2DZ basis sets. The investigations have been carried out for LCs including 4-Cyano-4ʹ-pentyl-bi-phenyl (5CB), sterols, organometallic LCs, heterocyclic LCs, etc. The observations are focused on the formation of nanodots by nucleation process linked to the LCs. We have also verified the persistence of the liquid crystalline phase after binding metal atoms and nanodots via XRD spectra obtained using VESTA Software. Coupling of nanodots has also been reported in this paper obtained and analysed using Spartan18 Software. We have uniquely defined and used a new method to obtain band gaps in these LCs using UV-vis spectra and compared with those obtained from HOMO-LUMO concept.

Graphical abstract

KEYWORDS:

• Band-gap-tailoring
• density functional theory
• nucleation
• nanocluster
• electronic-coupling
• LCDs
• Vesta software
• Gaussian 9

Acknowledgments

The authors are thankful to Dr. R.P. Ojha, Department of Physics, DDU Gorakhpur University, Gorakhpur, for his kind support. They are thankful to Neotel Systems & Services for providing the Spartan 18 Software.

Disclosure statement

No potential conflict of interest was reported by the author(s).