Shedding light on structural, optoelectronic and charge transport properties of PPV stereoisomers for multilayer OLED application: A first principle computational studies

Chouk, Rihab; Bergaoui, Manel; Jaballah, Nejmeddine; Majdoub, Mustapha; Khalfaoui, Mohamed

doi:10.1016/j.molliq.2019.03.154

Cited by 19 publications

(5 citation statements)

References 34 publications

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“…Chouk et al described that the transition dipole-moment of trans -PPV is three times greater due to the higher electron mobility created by the lower overall torsional level and higher planarity than cis -PPV. 62 We also calculated the transition dipole moment (μ) and oscillator strength ( f ) for all PPVs, and as expected, poly- cis - 1- b - trans - 2 had a higher transition dipole moment ( Table 2 ). The x , y , and z vector components of the ground- to excited-state transition electric dipole moments are provided in Table 2 for μ.…”

Section: Resultssupporting

confidence: 66%

“…Therefore, in the transition dipole pathway, intermediate states are not involved. Chouk et al described that the transition dipole-moment of trans -PPV is three times greater due to the higher electron mobility created by the lower overall torsional level and higher planarity than cis -PPV . We also calculated the transition dipole moment (μ) and oscillator strength ( f ) for all PPVs, and as expected, poly- cis - 1- b - trans - 2 had a higher transition dipole moment (Table ).…”

Section: Resultsmentioning

confidence: 55%

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Linear and Nonlinear Optical Properties of All-cis and All-trans Poly(p-phenylenevinylene)

Mandal,

Ogunyemi,

Nicholson

et al. 2024

J. Phys. Chem. C

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Poly(p-phenylenevinylene) (PPV) is a staple of the family of conjugated polymers with desirable optoelectronic properties for applications including light-emitting diodes (LEDs) and photovoltaic devices. Although the significant impact of olefin geometry on the steady-state optical properties of PPVs has been extensively studied, PPVs with precise stereochemistry have yet to be investigated using nonlinear optical spectroscopy for quantum sensing, as well as light harvesting for biological applications. Herein, we report our investigation of the influence of olefin stereochemistry on both linear and nonlinear optical properties through the synthesis of all-cis and all-trans PPV copolymers. We performed two-photon absorption (TPA) using a classical and entangled light source and compared both classical TPA and entangled two-photon absorption (ETPA) cross sections of these stereodefined PPVs. Whereas the TPA cross section of the all-trans PPV was expectedly higher than that of all-cis PPV, presumably because of the larger transition dipole moment, the opposite trend was measured via ETPA, with the all-cis PPV exhibiting the highest ETPA cross section. DFT calculations suggest that this difference might stem from the interaction of entangled photons with lower-lying electronic states in the all-cis PPV variant. Additionally, we explored the photoinduced processes for both cis and trans PPVs through time-resolved fluorescence upconversion and femtosecond transient absorption techniques. This study revealed that the sensitivity of PPVs in two-photon absorption varies with classical versus quantum light and can be modulated through the control of the geometry of the repeating alkenes, which is a key stepping stone toward their use in quantum sensing, bioimaging, and the design of polymer-based light-harvesting systems.

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Section: Resultssupporting

confidence: 66%

Section: Resultsmentioning

confidence: 55%

Linear and Nonlinear Optical Properties of All-cis and All-trans Poly(p-phenylenevinylene)

Mandal,

Ogunyemi,

Nicholson

et al. 2024

J. Phys. Chem. C

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“…where T is the temperature, kB is the Boltzmann constant. The intra-molecular reorganization energy and intermolecular transfer integral are the major parameters for charge transfer properties of organic molecules [17]. is the reorganization energy that is the strengthor the electronphonon (vibration) and used to analyze charge transfer performance in the organic molecules.…”

Section: Methodsmentioning

confidence: 99%

Comparison of charge transport and opto-electronic properties of pyrene and anthracene derivatives for OLED applications

et al. 2021

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In this paper, three organic semiconductors which are 9- [(5-nitropyridin-2aminoethyl)iminiomethyl]-anthracene(a)and methylene)isonicotinohydrazide (b), and novel organic semiconductor N- (2-((pyren-4-yl)methyleneamino)ethyl)-5-nitropyridin-2-amine (c) have been prepared. Their structure have been assessed using NMR and elemental analysis techniques. While compound (a) and compound (c) have same wing unit ([(5nitropyridin-2-aminoethyl) iminiomethyl]), compounds (b) and (c) have same core unit (5nitropyridin-2-amine). Based upon TD-DFT and Marcus theories, we have explored the effect of molecular structure on the opto-electronic properties for OLED applications. Our resultsshow that, wing units of molecules effects the opto-electronics properties a lot than core units. Such that, compounds (a) and (c) which have same wing unit, have been exhibited quite similar behaviours from points of both structural and opto-electronic parameters. Wheares, similar sitiation has not been observed for compounds (b) and (c) which have same core unit. More importantly accordingly our results, compounds (a) and (c) exhibit obvious advantages for organic electronic devices in terms of calculated opto-electronic and charge transport properties such as with better absorption and emission parameters, lower energy gaps and reorganization energies, higher charge mobility, etc.

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“…( 10) are thus 1.96, 2.23 and 1.61 ns, respectively. Among those, the shortest radiation lifetime demonstrates that TPA-TT-TPA has the optimum efficiency for emitting [97]. However, the actual lifetime may be affected by fluorescence quenching due to the π-π stacking effect between thiophenes [98,99].…”

Section: Vertical Emissionmentioning

confidence: 99%

Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene

Xing,

Xue,

Zhu

et al. 2023

Theor Chem Acc

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Shedding light on structural, optoelectronic and charge transport properties of PPV stereoisomers for multilayer OLED application: A first principle computational studies

Cited by 19 publications

References 34 publications

Linear and Nonlinear Optical Properties of All-cis and All-trans Poly(p-phenylenevinylene)

Linear and Nonlinear Optical Properties of All-cis and All-trans Poly(p-phenylenevinylene)

Comparison of charge transport and opto-electronic properties of pyrene and anthracene derivatives for OLED applications

Insights into the spectral property and electronic structure of di-triphenylaniline-modified monothiophene, dithiophene and thienothiophene

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