DFT/TD-DFT study on halogen doping and solvent contributions to the structural and optoelectronic properties of poly[3,6-carbazole] and poly[indolo(3,2-b)-carbazole]

Gopalakrishnan, S.; Vijayakumar, S.; Shankar, Ravi

doi:10.1007/s11224-018-1156-7

Cited by 8 publications

(2 citation statements)

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“…The presence of electron-withdrawing and electron-donating groups influenced the band gap of PCDTBT. Gopalakrishnan et al 75 investigated the impact of electron donating groups on the optoelectronic properties of polycarbazoles via DFT studies using the B3LYP basis set. The chlorine, bromine and iodine electron withdrawing groups were substituted into the side chain of poly[3,6-carbazoles] and poly[indolo(3,2- b )-carbazoles] (PICs).…”

Section: Computational Studies On Miscellaneous Conducting Polymersmentioning

confidence: 99%

Theoretical studies of conducting polymers: a mini review

2022

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Section: Computational Studies On Miscellaneous Conducting Polymersmentioning

confidence: 99%

Theoretical studies of conducting polymers: a mini review

2022

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“…solitons in the case of polyacetylene or polarons (radical anions/ cations) and bipolarons (dianions/dications) 2 or even triions are postulated. 6 Besides, the conductivity increase doping process is involved with changes in the optical, [7][8][9] thermoelectric, 10,11 and magnetic properties. 12 Dopants can be used as a complementary emissive species, and doped polymers' emissive spectrum can be tuned in a broader range.…”

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Influence of Various Doping Agents on Organic Semiconductors’ Physicochemical Properties

Filapek

Hellwig

Gancarz

et al. 2021

J. Electrochem. Soc.

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Due to the electron-reach π-conjugated organic semiconductors system, chemical so-called p-type doping is easily achievable. Oxidation by some molecules, atoms, or ions called “dopants” or “doping agents” force the molecule to accept the positive electrical charge. In general, there are several “theoretical” ways to increase the conductivity of the semiconductors by the introduction, as mentioned above, of the charge carriers into the structure of the molecule. For this reason, it was designed and synthesized a model molecule possessing: (a) acidic hydrogen—a fragment able to undergo chemical oxidation; (b) a unit having a pi-excess ring—vulnerable to electrochemical oxidation; (c) a free electron pair—susceptible to protonation and methylation; and finally (d) a fragment that is Lewis base in nature—that is, it can form adducts with Lewis acid. In this paper, we are reporting a comprehensive study (with the aid of DFT calculation) concerning the different doping agents’ influence on physicochemical properties of the model (namely 2,5-bis(2-(2-thienyl)-thien-5-yl)thiazolo[5,4-d]thiazole) organic semiconductor.

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