Charge injection and hopping transport in bridged-dithiophene-triazole-bridged-dithiophene (DT-Tr-DT) conducting oligomers: A DFT approach

Dutta, Rakesh Kumar; Kalita, Dhruba Jyoti

doi:10.1016/j.comptc.2018.04.006

Cited by 30 publications

(26 citation statements)

References 49 publications

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“…They are also of great importance in optoelectronics, where their outstanding ability to transport electrons is adirect consequence of the presence of three nitrogen atoms responsible for electron deficiency within the ring, making it an acceptor. Consequently, oligomers containing the 4H-1,2,4-triazole ring are extremely popular in the production of blue OLEDs [21][22][23][24]. It is therefore to be expected that coupled systems containing this five-membered ring will show even higher values of fluorescence quantum yield.…”

Section: Introductionmentioning

confidence: 99%

Novel Conjugated s-Tetrazine Derivatives Bearing a 4H-1,2,4-Triazole Scaffold: Synthesis and Luminescent Properties

2022

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A series of new symmetrical s-tetrazine derivatives, coupled via a 1,4-phenylene linkage with a 4H-1,2,4-triazole ring, were obtained. The combination of these two rings in an extensively coupled system has significant potential applications, mainly in optoelectronics. The methodology used turned out to be useful regardless of the type of five-membered ring or the nature of the individual substituents. All the products were identified by spectroscopic methods, and the target compounds were tested for luminescent properties. This study showed that all the synthesized highly-conjugated triazoles exhibited luminescence; in particular, one derivative, 3,6-bis(4-(5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)phenyl)-1,2,4,5-tetrazine (13b), showed strong fluorescence emission and ahigh quantum yield close to 1.

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Section: Introductionmentioning

confidence: 99%

Novel Conjugated s-Tetrazine Derivatives Bearing a 4H-1,2,4-Triazole Scaffold: Synthesis and Luminescent Properties

2022

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“…With increase in conjugation, the energies of HOMO increases while that of LUMO decreases which results into lowering of band gap. 20 PBDB-C4 has the least value of band gap as compared to others. In case of solvent phase, PBDB-C2 has the lowest value of J .…”

Section: Resultsmentioning

confidence: 89%

Theoretical investigation of fused N-methyl-dithieno-pyrrole derivatives in the context of acceptor–donor–acceptor approach

Chutia

Kalita

2022

RSC Adv.

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“…In this work, we have taken into account only the inner-sphere part of the reorganization energy. The reorganization energy values for holes (λ h ) and electrons (λ e ) can be calculated using eqs and . − …”

Section: Theoretical Methodologymentioning

confidence: 99%

Rational Design of Bay-Annulated Indigo (BAI)-Based Oligomers for Bulk Heterojunction Organic Solar Cells: A Density Functional Theory (DFT) Study

2020

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In this paper, we have designed a series of oligomers based on the donor–acceptor concept. Here, acceptor bay-annulated indigo (BAI) dye and donor N-methyl-4,5-diazacarbazole (DAC) are joined by a thiophene linkage. We have substituted the 5th and 5′th positions of the acceptor unit and the 2nd position of the donor unit with various electron-withdrawing and electron-donating groups to study various structural and electronic properties of the compounds. In this regard, we have calculated the dihedral angle, distortion energy, bond length alteration (BLA) parameters, bang gap (Δ H – L ) values, partial density of states (PDOS), electrostatic potential (ESP) surface analysis, reorganization energy, charge transfer rates, hopping mobility values, and absorption spectra of the compounds. The ESP plots of the compounds indicate significant charge separation in the studied compounds. Our study manifests that the designed compounds are prone to facile charge transport.

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Charge injection and hopping transport in bridged-dithiophene-triazole-bridged-dithiophene (DT-Tr-DT) conducting oligomers: A DFT approach

Cited by 30 publications

References 49 publications

Novel Conjugated s-Tetrazine Derivatives Bearing a 4H-1,2,4-Triazole Scaffold: Synthesis and Luminescent Properties

Novel Conjugated s-Tetrazine Derivatives Bearing a 4H-1,2,4-Triazole Scaffold: Synthesis and Luminescent Properties

Theoretical investigation of fused N-methyl-dithieno-pyrrole derivatives in the context of acceptor–donor–acceptor approach

Rational Design of Bay-Annulated Indigo (BAI)-Based Oligomers for Bulk Heterojunction Organic Solar Cells: A Density Functional Theory (DFT) Study

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