Quantum mechanical studies of p-azoxyanisole and identification of its electro-optic activity

Abstract

The order parameter and birefringence properties of PAA increase with electric field.

Variations in the charge-transport, nonlinear optical, and electro-optical properties of RM734 due to halogenation: a quantum mechanical study

“…Eqn (27) was used for the calculation of the order parameters 53 and eqn (28) was used for evaluating the values of the birefringence. 54 In eqn (28), the radius of the liquid crystal molecule is represented by R .…”

Enhancement of electro‐optical and non‐linear optical parameters of halogenated hexahexyloxytriphenylene (HAT6) molecule: A computational approach

“…Then increasing interest has observed in materials possessing non-linear optical properties due to their potential applications in different fields such as metallurgy, holography, surgery, and information processing. [38][39][40][41] Quantum mechanical calculations are routinely utilized for the calculation of molecular hyperpolarizability and static polarizability. At the molecular level, when molecules interact with light, the polarization of the charge distribution occurs, and the altered propagated field results.…”

“…After the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools for obtaining the heats of formation and Gibbs free energies. [39] The major toolboxes for obtaining such quantities by computation are quantum mechanical and group contribution methods. Different properties, such as enthalpy, heat capacity at constant volume, and entropy, were calculated using DFT method for [40] Similarly, in our study of the halogenation effect on HAT6 molecule, the entropy and heat capacity at constant volume increased with the addition of halogens (Cl, Br).…”

Applications of multifunctional triboelectric nanogenerator (TENG) devices: materials and prospects

“…Through the introduction of surface nanostructures with a variety of topologies and rich surface charge densities, nonadditive alterations seek to increase the concentration of surface charge. 31,32 For additive-based physical modification, a variety of methods are frequently used, including lithography, block copolymer, reactive ion etching, mechanical pre-strain-relaxation, plasma treatment, mechanical abrasion, charge injection, and pre-friction treatments. Contrary to nonadditive alterations, additive adjustments were made to increase the dielectric composite contact adherence of the layers to nanomaterials.…”