Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis.

CONTEXT: The study undertakes a comparative analysis of four distinct semi-fluorinated chiral Organic Active Ferroelectric Liquid Crystals (OAFLCs). The comparative analysis of the compounds is done by using various parameters, including thermodynamic, non-linear optical, electrical, atomic charge distribution, and atomic orientations. We use optimization algorithms to look at chemical reactivity, electrical properties, intermolecular interactions, and static hyperpolarizability. Sample 4 is the best choice for a wide range of display applications. This research contributes to understanding the nuanced properties of semi-fluorinated chiral OAFLCs and highlights Sample 4's potential for novel applications in display technology, owing to its superior stability and optimized properties. This study helps to enhance our understanding of the comparative analysis of semi-fluorinated chiral OAFLCs for potential advancements in display technologies by incorporating findings from key studies. METHOD: The simulations are performed using density functional theory (DFT) with the B3LYP functional for predicting molecular properties, and Vibrational Energy Distribution Analysis (VEDA) software is used to perform the vibrational analysis of the molecules.

Understanding charge transport and dielectric relaxation properties in lead-free Cs2ZrCl6 nanoparticles.

In the exploration of perovskite materials devoid of lead and appropriate for capturing solar energy, a recent finding has surfaced concerning Cs2ZrCl6. This compound has attracted interest as a potential candidate, displaying advantageous optical and electrical features, coupled with remarkable durability under environmental stresses. This research outlines the effective production of non-toxic metal halide nanoparticles of Cs2ZrCl6 using the gradual cooling technique. Thorough examinations have been conducted to explore the structural, optical, and dielectric traits. Over the frequency range of 101-106 Hz, the dielectric constant, loss factor, electric modulus, and electrical conductivity of Cs2ZrCl6 exhibit a strong dependence on temperature. The Nyquist plot confirms the distinct contributions of grains and grain boundaries to the total impedance. In the high-frequency region, the dielectric constant tends to increase with temperature. In accordance with the modified Kohlrausch-Williams-Watts (KWW) equation, an asymmetric nature corresponding to the non-Debye type is observed in the electric modulus spectra at different temperatures. Furthermore, the imaginary part of the electric modulus spectrum shifts from the non-Debye type towards the Debye type with increasing temperature, despite not obtaining an exact Debye response. The frequency-dependent behavior of AC conductivity has been modeled using Joncher's universal law. The conduction mechanism within the Cs2ZrCl6 compound is attributed to the small polaron tunneling model (NSPT). Furthermore, Cs2ZrCl6 has the potential to function as an energy harvesting device due to its elevated dielectric constant combined with minimal dielectric loss.

Effect of Zn Doping on Structural/Microstructural, Surface Topography, and Dielectric Properties of Bi2Fe4O9 Polycrystalline Nanomaterials.

In the present research work, bismuth ferrite mullite type Bi2Fe4-xZnxO9 (0.0 ≤ x ≤ 0.05) nanostructures are prepared by a chemical coprecipitation method and the effect of Zn doping concentration on the structural, surface topography, and dielectric properties is reported. The powder X-ray diffraction pattern of the Bi2Fe4-xZnxO9 (0.0 ≤ x ≤ 0.05) nanomaterial shows an orthorhombic crystal structure. Using Scherer's formula, the crystallite sizes of the nanomaterial Bi2Fe4-xZnxO9 (0.0 ≤ x ≤ 0.05) have been calculated and found to be 23.54 and 45.65 nm, respectively. The results of the atomic force microscopy (AFM) investigations show that spherical shape nanoparticles have grown and are densely packed around each other. AFM/scanning electron microscopy images, however, also illustrate that spherical nanoparticles transform into nanorod-like nanostructures with an increase in Zn concentrations. The transmission electron micrography images of Bi2Fe4-xZnxO9 (x = 0.05) showed elongated/spherical shape grains homogeneously distributed throughout the inside of the surface of the sample. The dielectric constants of Bi2Fe4-xZnxO9 (0.0 ≤ x ≤ 0.05) materials have been calculated and found to be 32.95 and 55.32. It is found that the dielectric properties improve with an increase in the Zn doping concentration, making it a good potential contender for multifunctional modern technological applications.