Theoretical Modeling of the Doping Process in Polypyrrole by Calculating UV/Vis Absorption Spectra of Neutral and Charged Oligomers

Okur, Serife; Salzner, Ulrike

doi:10.1021/jp905367f

Cited by 5 publications

(10 citation statements)

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“…Sub-band absorptions should be observed after the successful doping due to the formation of a polaron band (in-gap band). 37,62,63 In the present study, the absorption maximum of PTh is at 625 nm and upon doping it shows a red shift. The excitation occurring from the valence band to the lower polaron band is characterized by the peaks observed at 1370 nm in Cl-doped PTh and 1282 nm in Li-doped PTh.…”

Section: Resultssupporting

confidence: 53%

“…It has been shown that these settings are suitable to model similar systems. , Time-dependent DFT (TD-DFT) calculations were carried out to generate UV–vis spectra (excitation energies) of the molecules under study. TD-DFT calculations accurately predict UV–vis spectra for a large number of molecules including systems that are similar to those studied here. ,,, …”

Section: Computational Detailssupporting

confidence: 52%

“…TD-DFT calculations accurately predict UV−vis spectra for a large number of molecules including systems that are similar to those studied here. 37,39,62,63 Periodic calculations were carried out for all the systems studied above in molecular calculations. The Quantum-Espresso software package (version 6.0) 64 was used to perform calculations with the DFT-D approach 60 and PBE, employing ultrasoft relativistic pseudopotentials.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Study of p- and n-Doping of Polythiophene- and Polypyrrole-Based Conjugated Polymers

Jayasundara

Schreckenbach

2020

J. Phys. Chem. C

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Density functional theory (DFT) calculations were carried out to investigate the tunable nature of band gaps of polythiophene (PTh)-and polypyrrole (PPy)-based conjugated polymers. Two series of conjugated polymers were studied as S is replaced in PTh with O, Se, and Te, and N is replaced in PPy with P, As, and Sb in the presence of Li and Cl atomic dopants. Li and Cl atoms facilitate n-type and p-type doping, respectively. Molecular and periodic calculations were carried out with a GGA functional (PBE) incorporating dispersion corrections. Narrowing band gaps or HOMO−LUMO gaps were obtained when going from O to Te in PTh analogs and P to Sb in PPy analogs. Further reduction in band gaps was observed upon doping especially in the series of PTh and analogs. A slight increase in band gaps was observed with doping in PPy analogs but the band gap is very narrow. Overall, the electronic structure of conjugated polymers can be tuned with Li and Cl atomic dopants, and this is useful in electronic device applications of conjugated polymers. Similar trends are observed for the band gaps in molecular calculations when other functionals (PBE0, B3LYP, M06) are used.

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Section: Resultssupporting

confidence: 53%

Section: Computational Detailssupporting

confidence: 52%

Section: Introductionmentioning

confidence: 99%

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Theoretical Study of p- and n-Doping of Polythiophene- and Polypyrrole-Based Conjugated Polymers

Jayasundara

Schreckenbach

2020

J. Phys. Chem. C

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“…From the PPY spectra in Figure 1A , an electronic transition is observed at ∼450 nm, which can be associated with the change in the conjugation of the chain and the increase in its length. Typically, the neutral oligomers of PPY present electronic transitions HOMO-LUMO (π-π*) between 300 and 350 nm, however, as the number of pyrrole units increases the absorption maximum shifts towards the red ( Okur and Salzner, 2009 ). It should be noted that in the PPY synthesized in the presence of ferrocene a shoulder at 426 nm is observed, which indicates the existence of chains with a lower number of rings.…”

Section: Resultsmentioning

confidence: 99%

“…If the degree of doping increases, transitions are observed along the higher wavelengths according to Okur et al. , so it is more likely that the charge carriers are associated to polarons, also called diradicals ( Okur and Salzner, 2009 ).…”

Section: Resultsmentioning

confidence: 99%

A Comparative Study of Biomimetic Synthesis of EDOT-Pyrrole and EDOT-Aniline Copolymers by Peroxidase-like Catalysts: Towards Tunable Semiconductive Organic Materials

et al. 2022

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It has been two decades since biomimetic synthesis of conducting polymers were first reported, however, the systematic investigation of how catalysts influence the properties of the conducting polymers has not been reported yet. In this paper, we report a comparative study between peroxidase-like catalyst, dopants, and their effect on the properties of poly (3,4-ethylenedioxythiophene) (PEDOT), polypyrrole (PPY), and polyaniline (PANI). We also investigate the EDOT-Pyrrole and EDOT-Aniline copolymerization by enzymomimetic synthesis using two catalysts (Ferrocene and Hematin). It was found that, chemically, there are no detectable effects, only having small contributions in molar ratios greater than 0.7–0.3. Spectroscopic data provide solid evidence concerning the effect in the variation of the molar fractions, finding that, as the molar fraction of EDOT decreases, changes associated with loss of the conjugation of the structure and the oxidation state of the chains were observed. The electrical conductivity was considerably modified depending on the type of catalyst. Hematin produces conductive homopolymers and copolymers when doped with p-toluene sulfonic acid (TSA), while ferrocene produces low conductive copolymers under the same conditions. The mole fraction affects conductivity significantly, showing that as the EDOT fraction decreases, the conductivity drops drastically for both EDOT-PY and EDOT-ANI copolymers. The type of dopant also notably affects conductivity; the best values were obtained by doping with TSA, while the lowest were obtained when doping with polystyrene sulfonate (PSS). We also draw a biomimetic route to tailor the fundamental properties of conducting homopolymers and copolymers for their design and scaled-up production, as they have recently been found to have use in a broad range of applications.

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Inter-molecular interaction in Polypyrrole/TiO2: A DFT study

Ullah

2017

Journal of Alloys and Compounds

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Theoretical Modeling of the Doping Process in Polypyrrole by Calculating UV/Vis Absorption Spectra of Neutral and Charged Oligomers

Cited by 5 publications

References 0 publications

Theoretical Study of p- and n-Doping of Polythiophene- and Polypyrrole-Based Conjugated Polymers

Theoretical Study of p- and n-Doping of Polythiophene- and Polypyrrole-Based Conjugated Polymers

A Comparative Study of Biomimetic Synthesis of EDOT-Pyrrole and EDOT-Aniline Copolymers by Peroxidase-like Catalysts: Towards Tunable Semiconductive Organic Materials

Inter-molecular interaction in Polypyrrole/TiO2: A DFT study

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