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Title: The second– and third– order nonlinear optical properties and electronic transition of a NLO chromophore: A DFT study

Abstract

It is well known that the practical applications of second-order and third-order nonlinear optical (NLO) materials have been reported in modern technology, such as optical data processing, transmission and storage, etc. In this respect, the linear and nonlinear optical parameters (the molecular static polarizability (α), and the first–order static hyperpolarizability (β{sub 0}), the second–order static hyperpolarizability (γ)), UV-vis spectra and HOMO and LUMO energies of 2-(1′-(4’’’-Methoxyphenyl)-5′-(thien-2″-yl)pyrrol-2′-yl)-1,3-benzothiazole were investigated by using the HSEh1PBE/6–311G(d,p) level of density functional theory. The UV–vis spectra were simulated using TD/HSEh1PBE/6– 311G(d,p) level, and the major contributions to the electronic transitions were obtained. The molecular hardness (η) and electronegativity (χ) parameters were also obtained by using molecular frontier orbital energies. The NLO parameters of the title compound were calculated, and obtained data were compared with that of para-Nitroaniline (pNA) which is a typical NLO material and the corresponding experimental data. Obtained data of the chromosphere display significant molecular second-and third-nonlinearity.

Authors:
; ; ;  [1]
  1. Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya (Turkey)
Publication Date:
OSTI Identifier:
22590999
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1722; Journal Issue: 1; Conference: BPU-9: 9. international physics conference of the Balkan Physical Union, Istanbul (Turkey), 24-27 Aug 2015; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BENZOTHIAZOLES; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; DATA PROCESSING; DENSITY FUNCTIONAL METHOD; ELECTRONEGATIVITY; NONLINEAR PROBLEMS; OPTICAL PROPERTIES; POLARIZABILITY; ULTRAVIOLET SPECTRA; VISIBLE SPECTRA

Citation Formats

Altürk, Sümeyye, E-mail: sumeyye-alturk@hotmail.com, Avci, Davut, E-mail: davci@sakarya.edu.tr, Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr, and Atalay, Yusuf, E-mail: yatalay@sakarya.edu.tr. The second– and third– order nonlinear optical properties and electronic transition of a NLO chromophore: A DFT study. United States: N. p., 2016. Web. doi:10.1063/1.4944218.
Altürk, Sümeyye, E-mail: sumeyye-alturk@hotmail.com, Avci, Davut, E-mail: davci@sakarya.edu.tr, Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr, & Atalay, Yusuf, E-mail: yatalay@sakarya.edu.tr. The second– and third– order nonlinear optical properties and electronic transition of a NLO chromophore: A DFT study. United States. doi:10.1063/1.4944218.
Altürk, Sümeyye, E-mail: sumeyye-alturk@hotmail.com, Avci, Davut, E-mail: davci@sakarya.edu.tr, Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr, and Atalay, Yusuf, E-mail: yatalay@sakarya.edu.tr. Fri . "The second– and third– order nonlinear optical properties and electronic transition of a NLO chromophore: A DFT study". United States. doi:10.1063/1.4944218.
@article{osti_22590999,
title = {The second– and third– order nonlinear optical properties and electronic transition of a NLO chromophore: A DFT study},
author = {Altürk, Sümeyye, E-mail: sumeyye-alturk@hotmail.com and Avci, Davut, E-mail: davci@sakarya.edu.tr and Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr and Atalay, Yusuf, E-mail: yatalay@sakarya.edu.tr},
abstractNote = {It is well known that the practical applications of second-order and third-order nonlinear optical (NLO) materials have been reported in modern technology, such as optical data processing, transmission and storage, etc. In this respect, the linear and nonlinear optical parameters (the molecular static polarizability (α), and the first–order static hyperpolarizability (β{sub 0}), the second–order static hyperpolarizability (γ)), UV-vis spectra and HOMO and LUMO energies of 2-(1′-(4’’’-Methoxyphenyl)-5′-(thien-2″-yl)pyrrol-2′-yl)-1,3-benzothiazole were investigated by using the HSEh1PBE/6–311G(d,p) level of density functional theory. The UV–vis spectra were simulated using TD/HSEh1PBE/6– 311G(d,p) level, and the major contributions to the electronic transitions were obtained. The molecular hardness (η) and electronegativity (χ) parameters were also obtained by using molecular frontier orbital energies. The NLO parameters of the title compound were calculated, and obtained data were compared with that of para-Nitroaniline (pNA) which is a typical NLO material and the corresponding experimental data. Obtained data of the chromosphere display significant molecular second-and third-nonlinearity.},
doi = {10.1063/1.4944218},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1722,
place = {United States},
year = {Fri Mar 25 00:00:00 EDT 2016},
month = {Fri Mar 25 00:00:00 EDT 2016}
}