Searcharxiv⌕ Search
Home/Archive/arXiv

arXiv · 2405.16632

Computational Investigation of Reactivity Parameters, UV-Vis and IR Spectra, NLO Properties, and Temperature-Dependent Thermodynamic Characteristics of Schiff-Based Interdigitated 5O.m (m=14,16) Liquid Crystalline Compounds: A DFT Analysis

Kritika Garg·Adrish Chakraborty·Ayon Bhattacharjee·Sandip Paul Choudhury·Sunita Kumari·Debanjan Bhattacharjee
View original source ↗Read source document ↗Export metadata ↓

Abstract

The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m= 14,16) liquid crystals was obtained by using density functional theory (DFT) with B3LYP functional and standard basis set 6-31G (d, p). The Infrared spectra (IR), various physical properties such as HOMO-LUMO, nonlinear optical properties (NLO), reactivity parameters, relative energy gaps, and electrostatic potential function are computed and analyzed using the optimized structure of 5O liquid crystal. The time-dependent density functional theory (TD-DFT) has been used to analyze and obtain UV-Vis spectra for both LC compounds. It is observed that the 5O.m (m=14,16) liquid crystals are showing the lower value of HOMO-LUMO energy gaps as 4.17ev which resulted in some highly fascinating optical and physical properties. Using DFT excellent agreement is observed between all spectrum patterns and the simulated UV-Vis and IR spectra. This article, however, also discussed temperature-dependent thermodynamical properties such as zero-point vibrational energy (ZPVE), total thermal energy, total specific heat capacity, rotational constants, and total entropy which enable us to understand the phase transition behavior and specific transition temperatures of different phases

Explore related subjects

cond-mat.mtrl-scicond-mat.soft

Keep this discovery

BibTeXRIS

Kritika Garg, Adrish Chakraborty, Ayon Bhattacharjee, Sandip Paul Choudhury, Sunita Kumari, Debanjan Bhattacharjee. 2024-05-26. Computational Investigation of Reactivity Parameters, UV-Vis and IR Spectra, NLO Properties, and Temperature-Dependent Thermodynamic Characteristics of Schiff-Based Interdigitated 5O.m (m=14,16) Liquid Crystalline Compounds: A DFT Analysis. https://arxiv.org/abs/2405.16632

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Measuring chiral phonons

Chiral phonons are quantized vibrations where the atomic motion in a solid breaks improper rotation symmetries. In many cases, chiral phonons possess angular momenta and are therefore selective to circularly polarized light. Both fundamental and applied research efforts on chiral phonons have been gaining increasing attention owing to their importance in a variety of fields including spintronics, spin-selective chemical reactions, thermal transport, quantum information processing and biosensing, where the bi-directional spin-lattice coupling enabled by chiral phonons can be harnessed in new ways, and potentially lead to new functionalities. Thus far, the studies of chiral phonons across diverse materials platforms have evolved largely independently within these fields, but the experimental techniques are often interrelated. In this perspective, we present a detailed description, as well as advantages and disadvantages of the current approaches for experimentally measuring chiral phonons in chiral and achiral materials. We conclude with a discussion of new methods for measuring chiral phonons. Ultimately, this work seeks to offer an experimental guide for systematically investigating the properties of chiral phonons in various materials systems and applications.

cond-mat.mtrl-sci↗
arXiv2026

A model of grain growth in UN integrating molecular dynamics, phase-field modeling, and uncertainty quantification

Grain growth kinetics and grain-boundary (GB) properties in uranium mononitride (UN) are investigated through an integrated multiscale framework combining molecular dynamics (MD), phase-field modeling, and surrogate-assisted uncertainty quantification. MD simulations yield GB energies for 27 symmetric tilt boundaries from 0--2000~K, which are consistent with available DFT values. The average GB energy is nearly temperature-independent below 1000~K and increases at higher temperatures. A mechanistic pore-drag model applied to the only available grain growth dataset for actinide nitrides yields a mobility reduction factor of $s \approx 0.93$--$0.99$, statistically indistinguishable from unity, confirming that pore drag is negligible under the experimental conditions. The intrinsic GB mobility is therefore extracted directly from the effective mobility, yielding $M_0 = 2.05\times10^{-15}$~m$^4$/(J$\cdot$s) and $Q_M = 0.89$~eV. Phase-field simulations conducted from 1500--2000~K confirm normal curvature-driven grain growth, with grain size distributions converging to the Hillert-like form. A surrogate-assisted global sensitivity analysis---combining principal component analysis, Gaussian process regression, and Sobol decomposition---reveals that the mobility prefactor $M_0$ dominates output variance at all times, followed by the activation energy $Q_M$, while the GB energy $\gamma$ contributes minimally. These results establish the first quantitative grain growth framework for UN and identify the reduction of uncertainty in $M_0$ and $Q_M$ as the highest-priority target for future experimental efforts.

cond-mat.mtrl-sci↗
arXiv2026

Silicon Solar Cell Design for >30% Efficiency via Singlet Fission

Singlet fission (SF) materials convert high-energy photons into multiple charge carriers, providing a route to exceed the efficiency limits of single-junction silicon solar cells without many of the complexities of multi-junction tandem designs. Following the first demonstration of an SF-enhanced silicon solar cell in 2025, there is a need to understand how SF materials can be effectively integrated into high-efficiency industrial silicon devices and translated from proof of concept to a manufacturable technology. Using coupled optical and electrical simulations, we assess the efficiency potential of several industrially relevant silicon cell architectures combined with SF materials. Interdigitated back-contact (IBC) cells offer the greatest potential for improvement due to unrestricted front-surface access and can achieve efficiencies exceeding 33%. However, performance is highly sensitive to front-surface passivation quality. Appropriate silicon design, particularly controlled surface doping and fixed interfacial charge, can mitigate recombination losses and relax passivation requirements for ultra-thin exciton-transfer layers.

cond-mat.mtrl-sci↗