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Kushwaha, Yadupati, Pandey, Satya, Singh, Sachin, Yadava, Umesh. (1405). DFT Investigation of Electro-Optical Properties of a Novel Liquid Crystal Molecule Under Extraneous Electric Field (THz). هنرهای کاربردی, 6(1), 35-42. doi: 10.22075/ppam.2025.38335.1156
Yadupati Kushwaha; Satya bratt Pandey; Sachin Kumar Singh; Umesh Yadava. "DFT Investigation of Electro-Optical Properties of a Novel Liquid Crystal Molecule Under Extraneous Electric Field (THz)". هنرهای کاربردی, 6, 1, 1405, 35-42. doi: 10.22075/ppam.2025.38335.1156
Kushwaha, Yadupati, Pandey, Satya, Singh, Sachin, Yadava, Umesh. (1405). 'DFT Investigation of Electro-Optical Properties of a Novel Liquid Crystal Molecule Under Extraneous Electric Field (THz)', هنرهای کاربردی, 6(1), pp. 35-42. doi: 10.22075/ppam.2025.38335.1156
Kushwaha, Yadupati, Pandey, Satya, Singh, Sachin, Yadava, Umesh. DFT Investigation of Electro-Optical Properties of a Novel Liquid Crystal Molecule Under Extraneous Electric Field (THz). هنرهای کاربردی, 1405; 6(1): 35-42. doi: 10.22075/ppam.2025.38335.1156

DFT Investigation of Electro-Optical Properties of a Novel Liquid Crystal Molecule Under Extraneous Electric Field (THz)

Progress in Physics of Applied Materials
دوره 6، شماره 1 - شماره پیاپی 10، مرداد 2026، صفحه 35-42    اصل مقاله (649.37 K)
نوع مقاله: Original Article
شناسه دیجیتال (DOI): 10.22075/ppam.2025.38335.1156
نویسندگان
Yadupati Kushwaha1؛ Satya bratt Pandey2؛ Sachin Kumar Singh2؛ Umesh Yadava* 1
1Department of Physics, DDU Gorakhpur University, Gorakhpur 273009, INDIA
2Department of Chemistry, DDU Gorakhpur University, Gorakhpur 273009, INDIA
تاریخ دریافت: 23 تیر 1404،  تاریخ بازنگری: 18 مرداد 1404،  تاریخ پذیرش: 26 مرداد 1404 
چکیده
This work presents theoretical investigations into the electro-optical response of an aroylhydrazone liquid crystal (LC) N-[2-Hydroxy-4-dodecylidene]-N′-[4′-dodecyloxybenzoyl]hydrazine (2HDDH) under the influence of terahertz (THz) range electric fields, a regime rarely explored for this class of materials. While previous studies on LC molecules have predominantly focused on static or low-frequency fields, the effect of high-frequency (THz) electric fields on their electro-optical properties remains largely unexplored, limiting the understanding of their potential in next-generation photonic and optoelectronic technologies. Using a theoretical framework originally developed for organic compounds and extended here to THz device contexts, we computed order parameter, birefringence, director angle, vertical electronic transitions, frontier molecular orbitals (HOMO–LUMO), and molecular electrostatic potential (MEP) surfaces. The finite field approach was employed to evaluate order parameter, birefringence, and magic angle, while DFT and TD-DFT calculations revealed high anisotropic polarizability (Δα = 466.45 Bohr³), a moderate dipole moment (μ = 5.67 D), and strong UV absorption. These results identify 2HDDH as a thermally stable, electro-optically active material with significant promise for THz-frequency optoelectronic applications, including advanced displays, sensors, and OLEDs.
کلیدواژه‌ها
2HDDH؛ Liquid crystal؛ Order parameters؛ UV-vis spectra؛ TD-DFT
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