Experimental and theoretical study of optical properties of pyrromethene (PM‐597) laser dye in binary eco‐friendly solvent

Al-shamiri, Hamdan A. S.; Melhi, Saad; Alosaimi, Eid H.; El-Gammal, B.; Elhouichet, Habib; Sakr, Mahmoud A. S.; Kana, Maram T.H. Abou; Kandel, Hamed

doi:10.1002/poc.4445

Cited by 4 publications

(2 citation statements)

References 53 publications

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“…In consideration of environmental effects in the thin film of OSCs, we adopted an integral equation formalism variant-polarizable continuum model (IEF-PCM), and the dielectric constant was set to 3.0 [27,28]. The Y6-NO 2 , Y6-IN, Y6-ERHD, and Y6-CAO molecules were initially optimized with the combination of the B3LYP [29] hybrid density functional and 6-31G(d) basis set, which has proven to be reliable for the geometric optimization of organic molecules [30,31]. This combination also was used for the calculation of the inner reorganization energy.…”

Section: Methodsmentioning

confidence: 99%

Increasing Charge Carrier Mobility through Modifications of Terminal Groups of Y6: A Theoretical Study

Xiang

Zheng

2023

IJMS

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The applications of non-fullerene acceptor Y6 with a new type of A1-DA2D-A1 framework and its derivatives have increased the power conversion efficiency (PCE) of organic solar cells (OSCs) up to 19%. Researchers have made various modifications of the donor unit, central/terminal acceptor unit, and side alkyl chains of Y6 to study the influences on the photovoltaic properties of OSCs based on them. However, up to now, the effect of changes of terminal acceptor parts of Y6 on the photovoltaic properties is not very clear. In the present work, we have designed four new acceptors—Y6-NO2, Y6-IN, Y6-ERHD, and Y6-CAO—with different terminal groups, which possess diverse electron-withdrawing ability. Computed results show that with the enhanced electron-withdrawing ability of the terminal group, the fundamental gaps become lower; thus, the wavelengths of the main absorption peaks of UV-Vis spectra red-shifts and total oscillator strength increase. Simultaneously, the electron mobility of Y6-NO2, Y6-IN, and Y6-CAO is about six, four, and four times faster than that of Y6, respectively. Overall, Y6-NO2 could be a potential NFA because of its longer intramolecular charge-transfer distance, stronger dipole moment, higher averaged ESP, enhanced spectrum, and faster electron mobility. This work provides a guideline for the future research on modification of Y6.

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Section: Methodsmentioning

confidence: 99%

Increasing Charge Carrier Mobility through Modifications of Terminal Groups of Y6: A Theoretical Study

Xiang

Zheng

2023

IJMS

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“…The following formula provides the emission cross-section σ e , a crucial indicator of laser dye quality [51]:…”

Section: Emission Spectramentioning

confidence: 99%

Photo-Physical Characteristics of Janus Green B in Different Solvents and its Interaction Mechanism with Silver Nanoparticles

Gawad,

Ghazy,

Mansour

et al. 2024

J Fluoresc

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This work explores the effects of solvent polarity on Janus Green B (JGB) photophysical properties. The Lippert-Mataga, Billot, and Ravi equations were utilized to calculate the singlet-state excited dipole moments (µe) and ground state dipole moments (µg) using absorption and fluorescence spectra analyses. The results showed an increase in the former, which is suggestive of electronic structural alterations upon excitation. Analysis of fluorescence quantum yield values revealed that JGB’s environment had an impact on its emission characteristics; it was particularly sensitive to silver nanoparticles, suggesting possible interactions. While simulations of electron density, electrostatic potential, and energy gap (Eg) helped to understand the electronic structure of JGB, theoretical absorption spectra produced by Time Dependent Density Function Theory (TD-DFT) calculations offered insights into electronic transitions during absorption. To sum up, the present study contributes to our comprehension of the molecular behavior of JGB in various solvents by elucidating the intricate relationship among solvent polarity, molecular environment, and interactions with silver nanoparticles. Additionally, theoretical computations support the interpretation of experimental results.

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RETRACTED ARTICLE: Optical, photo-physical and photo-stability characterizations of malachite green as a laser dye, combined with TD-DFT simulations

Ghazy,

Abotalb,

Kenawy

et al. 2024

Opt Quant Electron

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The optical properties of Malachite green (Mg) dye were examined experimentally, including absorption, optical energy gab, refractive index, dielectric constant, optical conductivity and emission spectra in various solvents. Additionally, several significant photophysical parameters were evaluated, including the extinction coefficient (ε), the energy yield of fluorescence (Ef), the length of attenuation Λ (λ), oscillator strength (f), quantum yield (Øf), fluorescence lifetime ($${\uptau }_{{\text{f}}}$$ τ f ), decay rate radiative constant (kr), and the dipole moment (μ) in addition to absorption and emission cross-sections (σa) and (σe) respectively. Time Dependent Density function theory (TD-DFT) computations were used to generate the theoretical absorption spectra of the (Mg) compound. The energy gap (Eg), electron density, and electrostatic potential were also simulated.

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Experimental and theoretical study of optical properties of pyrromethene (PM‐597) laser dye in binary eco‐friendly solvent

Cited by 4 publications

References 53 publications

Increasing Charge Carrier Mobility through Modifications of Terminal Groups of Y6: A Theoretical Study

Increasing Charge Carrier Mobility through Modifications of Terminal Groups of Y6: A Theoretical Study

Photo-Physical Characteristics of Janus Green B in Different Solvents and its Interaction Mechanism with Silver Nanoparticles

RETRACTED ARTICLE: Optical, photo-physical and photo-stability characterizations of malachite green as a laser dye, combined with TD-DFT simulations

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