Synthesis, characterization and DFT study of new anthracene-based semiconducting polyethers for OLED application

Mahmoudi, Chaima; Chouk, Rihab; Baatout, Khouloud; Jaballah, Nejmeddine; Khalfaoui, Mohamed; Majdoub, Mustapha

doi:10.1016/j.molstruc.2021.131993

Cited by 9 publications

(4 citation statements)

References 59 publications

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“…1a), characterized by a high-energy HOMO level and a linear conjugation. 35,36 Anthracene-based materials have often been proposed for applications in optoelectronics, including OPV devices, 37,38 OLEDs, 39,40 OFETs 41,42 and sensing, 43 as they can be particularly useful in those cases for which a medium bandgap is needed. 44 Alternatively, by removing the acetylide moiety under retro-Favorskii conditions, it is possible to prepare a polymer bearing anthraquinone units (AQ-P, Fig.…”

Section: Resultsmentioning

confidence: 99%

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Preparation of different conjugated polymers characterized by complementary electronic properties from an identical precursor

Carlotti,

Losi,

De Boni

et al. 2023

Polym. Chem.

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Section: Resultsmentioning

confidence: 99%

“…Anthracene-based materials have often been proposed for applications in optoelectronics, including OPV devices, 37,38 OLEDs, 39,40 OFETs 41,42 and sensing, 43 as they can be particularly useful in those cases for which a medium bandgap is needed. 44…”

Section: Resultsmentioning

confidence: 99%

Preparation of different conjugated polymers characterized by complementary electronic properties from an identical precursor

Carlotti,

Losi,

De Boni

et al. 2023

Polym. Chem.

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“…The cyclic voltammogram for Pt electrode in the presence of B-subPc-Cl, one quasi-reversible redox systems were obtained, the oxidation peak (Epa1) appeared at +0.1 V while the cathodic peak (Epc1) appeared at +0.98 V. The separation of the anodic and cathodic peak potentials (ΔE) which demonstrate the reversibility behavior of the reaction, was found 20 mV. The formal potential E1/2 was taken as the average of Epc1 and Epa1 is +0.99 V. In addition to the quasi-reversible redox system, two irreversible cathodic peaks appeared at +0.62 V and -1.13 V. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy levels were determined from their onset oxidation and reduction potentials according to the empirical relationship proposed by de Leeuw et al and others [33][34][35][36][37][38][39][40]. EHOMO = -(Eonst (oxidation) + 4.4) eV (7) ELUMO = -(Eonst (reducation + 4.4) eV ( 8)…”

Section: Characterizations and Photonics Applications On Boron Subpht...mentioning

confidence: 99%

Spectroscopic, physicochemical characterizations and photonics applications on boron subphthalocyanine chloride as organic electronics

Alrooqi,

A. Alshehri,

M. Al-Amshany

et al. 2024

Bull. Chem. Soc. Eth.

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This work shows the structural, thermogravimetric, optical, and electrochemical properties of boron subphthalocyanine chloride (B-subPc-Cl) as organic electronic material. The Fullprof Suite program and Rietveld analysis were used to refine and index the crystal structure of B-subPc-Cl. The thermogravimetric analysis (TGA) and the differential thermogravimetric analysis (dTG) were used to study the kinetic thermogravimetric factors using the Horowitz-Metzger's and Coats-Redfern methods. The absorption spectra of B-subPc-Cl contain two strong absorption bands (Soret-like band and Q-like band). The oscillator strength and electrical dipole strength were estimated by using a Gaussian fitting of the molar absorptivity (εmolar) of the B-subPc-Cl. The HOMO-LUMO and the band gap of B-subPc-Cl were calculated by using cyclic voltammetry measurement. Details of the UV-Vis –NIR absorption spectra and optical band gap for B-subPc-Cl are also provided. Density-functional theory (DFT) method has been utilized to obtain geometrically optimized structure for the studied compound. The theoretical calculations agreed with the experimental results. The obtained results point out the prospects of B-subPc-Cl for the organic electronic applications. KEY WORDS: Subphthalocyanine, Optical properties, TGA, Cyclic voltammetry, DFT method Bull. Chem. Soc. Ethiop. 2024, 38(2), 527-538. DOI: https://dx.doi.org/10.4314/bcse.v38i2.19

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“…In microscopy, image resolution is restricted by the wavelength of light (Castillejo et al, 2021), making it difficult to obtain high-resolution biological images. In OLED devices, light emission efficiency is limited by undesired scattering and reabsorption (Mahmoudi et al, 2022), and the same occurs in organic photovoltaics. This is where nonlinear optics (NLO) offers solutions, allowing the generation of nonlinear optical effects and expanding applications in various fields.…”

Section: Introductionmentioning

confidence: 99%

DFT Study of the Influence of Cationic and Anionic Fragments on the Linear Optical Properties, First Hyperpolarizability, and Two-Photon Absorption of Benzoxazole Derivatives: A Perspective for OLEDs and Solar Cells Applications

Fernandez,

Ceballo,

Bueno

et al. 2024

Preprint

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This theoretical study presents the linear optical properties of absorption and fluorescence, as well as the nonlinear properties of first hyperpolarizability and two-photon absorption (TPA), in pi-conjugated organic compounds. Four pi-conjugated organic compounds derived from Benzoxazole were examined in the gas phase, in methanol, and in toluene, within the framework of Computational Quantum Chemistry, employing Density Functional Theory (DFT) with the CAM-B3LYP functional and the 6-311 + + G(d,p) basis set. The results reveal notable variations in the absorption and fluorescence spectra of organic compounds in the gas phase and in solvents such as methanol and toluene. In the gas phase, UV-violet peaks are observed, whereas in solvents, these peaks shift towards longer wavelengths, highlighting the influence of the chemical environment. Toluene intensifies absorption peaks, while methanol enhances fluorescence peaks, especially in compounds with a push-pull effect, such as Compound 4. Additionally, a significant increase in dipole moment, polarizability, and static and dynamic first hyperpolarizability for 1064 nm is evidenced in solvents, suggesting a greater nonlinear optical response capability of the compounds. The compounds exhibit maximum two-photon absorption (2PA) cross-sections that increase in solvents, especially in methanol, where Compound 4 reaches approximately 150 GM. Finally, Compound 4 in methanol and toluene offers better optical characteristics for use in OLED devices.

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Synthesis, characterization and DFT study of new anthracene-based semiconducting polyethers for OLED application

Cited by 9 publications

References 59 publications

Preparation of different conjugated polymers characterized by complementary electronic properties from an identical precursor

Preparation of different conjugated polymers characterized by complementary electronic properties from an identical precursor

Spectroscopic, physicochemical characterizations and photonics applications on boron subphthalocyanine chloride as organic electronics

DFT Study of the Influence of Cationic and Anionic Fragments on the Linear Optical Properties, First Hyperpolarizability, and Two-Photon Absorption of Benzoxazole Derivatives: A Perspective for OLEDs and Solar Cells Applications

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