Theoretical investigations on nonlinear fused 4-ring systems: Application to OLED and NLO devices

Felscia, U. Reeta; Rajkumar, Beulah J.M.; Mary, M. Briget

doi:10.1016/j.synthmet.2018.09.008

Cited by 26 publications

(5 citation statements)

References 44 publications

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“…NLO materials interacting with electric field lines must have a high polarization density. When a material is kept in the homogeneous electric field, the energy possessed by the material is expanded as Taylor's series expansion where the α and β are the coefficients of the Taylor series expansion [46]. These coefficients are correlated to NLO activity as the high value of the coefficient of high order derivatives leads to high NLO activity of the molecule.…”

Section: Nlo Analysismentioning

confidence: 99%

Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

2023

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The present study deals with the investigation of the change in the hyperpolarizability of Pentacene-2,5-dione (PD) on the introduction of the gold (Au) and silver (Ag) nanoclusters using the density functional theory (DFT). The involvement of the nanoclusters induces the intramolecular interactions, which is confirmed by the electrostatic potential plot and Mulliken charge distribution. The process of adsorption of metal clusters on the surface of PD is investigated by absorption spectra and the Raman spectra analysis. The global reactivity parameters validate a hike in the reactivity of the PD after the adsorption of Ag3 and Au3 nanoclusters. The study reported extraordinary enhancement in the hyperpolarizability of the metal nanoclusters adsorbed complexes. The high value of hyperpolarizability for PD-Ag3 (184.22×10 -30 esu) and PD-Au3 (2057.26×10 -30 esu) validates their applications in highly efficient NLO devices. The statistical calculation of radiative lifetime and light-harvesting efficiency reveals that probe PD can fruitfully contribute to the development of photo luminescent material and photosensitizer dye in dye synthesized solar cells.

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Section: Nlo Analysismentioning

confidence: 99%

Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

2023

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“…χ is the tendency of atoms of a group of atoms to attract electrons toward them. The lower the electronegativity is, the higher will be the chemical reactivity of the considered complex as the lowest value of χ, a lower amount of energy is required for attracting the electrons and giving enhancement in the chemical reactivity [39]. For solvents this value was further reduced to 2.714 eV (water), 2.723 eV (methanol), 2.721 eV (DMF) and 2.718 eV (DMSO).…”

Section: Molecular Orbitals Analysismentioning

confidence: 99%

Nonlinear optical response of silver trimer adsorbed para-aminobenzoic acid: A DFT study

Lakhera,

Devlal,

Rana

2023

Phys. Scr.

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The reported study is motivated by our previously done experimental demonstration of the optical limiting behavior of para-aminobenzoic acid and enhanced nonlinear optical responses of compounds with Ag3 nanoparticle complex. The present study is a theoretical insight into the nonlinear optical responses of para-aminobenzoic acid adsorbed with Ag3 trimer. The enhancement in the optical nonlinearity of the para-aminobenzoic acid after the adsorption of the silver trimer (Ag3) was accounted for in the present study. The density functional theory was used to establish the occurrence of the intra and intermolecular charge transfer between the donor and acceptor moieties of the para-aminobenzoic acid and Ag3 trimer. The molecular electrostatic potential surface and inter-fragment charge transfer analysis were used to establish the donor nature of the Ag3 trimer, amino group, and acceptor of the carboxyl group. The absorption spectra and Fourier-transform infrared spectra were used to account for the electronic and vibrational modes. The value of first-order hyperpolarizability of para-aminobenzoic acid and Ag3 complex was observed to increase by six times that of para-aminobenzoic acid. The high value of first-order hyperpolarizability shows the potential nonlinear optical activity of para-aminobenzoic acid adsorbed with Ag3 trimer. The presented study forms a strong base for experimental demonstration of the nonlinear optical activity of the PABA and the silver nanoparticles and the experimental work will be done in the near future for the NLO responses and optical limiting activity of PABA combined with silver nanoparticles.

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“…The density functional theory (DFT) is invoked to obtain cost effective molecular modelling methods which provides meaningful results of optimized structures, charge transport, linear and nonlinear optical properties. It also gives better accuracy in computing vibrational frequencies for medium and large molecular system [9][10][11].…”

Section: Introductionmentioning

confidence: 99%

Electron Transport and Optical Properties of Pyrene derivatives for OLED Applications: A DFT Approach

Felscia,

Rajkumar,

Mary

2023

Preprint

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The charge transport properties of aminopyrene (APy) and pyrene acetic acid (PAA) are investigated using the B3LYP/6-31++G(d,p) level of theory. The charge distributions of the systems are analyzed using the natural population analysis (NPA) and the plot of molecular electrostatic potential (MEP). Reorganization energy calculation is carried out to identify the charge transport behavior of the molecules under study. The energy level diagram and electrophilicity index identifies APy as the better system and its mobility computations are also performed. The energy level alignment, fluorescence behavior and mobility of charges suggest the application of APy in the design of electron transport layer (ETL) in blue OLED devices.

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Theoretical investigations on nonlinear fused 4-ring systems: Application to OLED and NLO devices

Cited by 26 publications

References 44 publications

Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

Nonlinear optical response of silver trimer adsorbed para-aminobenzoic acid: A DFT study

Electron Transport and Optical Properties of Pyrene derivatives for OLED Applications: A DFT Approach

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