A TD-DFT Simulation on Organic Polymer: The Case of PEDOT

Andrade, Ageo Meier de; Camilo-Jr, Alexandre; Lázaro, Sérgio Ricardo de

doi:10.1007/978-3-030-31403-3_18

Cited by 2 publications

(1 citation statement)

References 35 publications

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“…The designing of the geometric structures and the modeling of the optoelectronic properties have been performed using GaussView6.0 [16] graphical interface and Gaussian 09 package [17]. To determine the electronic properties such as electronic structures (HOMO, LUMO, and gap energies) and MEP (Molecular Electrostatic Potential) maps, calculations at the ground state using the Density Functional Theory (DFT) method [4,[18][19][20] with B3YLP hybrid functional [21] and 6-31G (d, p) basis set have been conducted. However, energy simulations have been performed at the excited state in chloroform solution using the TD-DFT [22][23][24] method with the CAM-B3LYP hybrid functional [25] and 6-31G (d, p) basis set.…”

Section: Methodsmentioning

confidence: 99%

Modeling of the photophysical and photovoltaic properties of an active layer based on the organic composite poly(2‐methoxy‐5‐(2‐ethyl‐hexyloxy)‐1,4‐phenylene‐vinylene) (MEH‐PPV)–poly(3‐hexylthiophene) (P3HT): (6,6)‐phenyl C61 butyric acid methyl ester (PCBM)

Ltayef,

Mbarek,

Almoneef

et al. 2023

Int J of Quantum Chemistry

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In this work, two different composite architectures have been investigated. These materials are formed by the block and ramified MEHPPV‐P3HT copolymers mixing with the PCBM. Density Functional Theory (DFT) and Time‐Dependent Density Functional Theory (TD‐DFT) calculation methods have been used to simulate the properties of the photo‐physical and photovoltaic material. The results show that adding the PCBM decreases the HOMO–LUMO gap energy to approximately 1.4 eV compared to the basic copolymers. This reduction implies a higher charge transfer between the donor and acceptor materials. Therefore, these composites can be implemented as an active layer in bulk heterojunction organic solar cells. Furthermore, the coupling between the polymers MEH‐PPV and P3HT improves their performance order by 5.2%.

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Section: Methodsmentioning

confidence: 99%

Modeling of the photophysical and photovoltaic properties of an active layer based on the organic composite poly(2‐methoxy‐5‐(2‐ethyl‐hexyloxy)‐1,4‐phenylene‐vinylene) (MEH‐PPV)–poly(3‐hexylthiophene) (P3HT): (6,6)‐phenyl C61 butyric acid methyl ester (PCBM)

Ltayef,

Mbarek,

Almoneef

et al. 2023

Int J of Quantum Chemistry

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Mechanistic Insights into the Potentiodynamic Electrosynthesis of PEDOT Thin Films at a Polarizable Liquid|Liquid Interface

Lehane,

Gamero-Quijano,

Manzanares

et al. 2024

J. Am. Chem. Soc.

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Conducting polymer (CP) thin films find widespread use, for example in bioelectronic, energy harvesting and storage, and drug delivery technology. Electrosynthesis at a polarizable liquid|liquid interface using an aqueous oxidant and organic soluble monomer provides a route to free-standing and scalable CP thin films, such as poly(3,4ethylenedioxythiophene) (PEDOT), in a single step at ambient conditions. Here, using the potentiodynamic technique of cyclic voltammetry, interfacial electrosynthesis involving ion exchange, electron transfer, and proton adsorption charge transfer processes is shown to be mechanistically distinct from CP electropolymerization at a solid electrode|electrolyte interface. During interfacial electrosynthesis, the applied interfacial Galvani potential difference controls the interfacial concentration of the oxidant, but not the CP redox state. Nevertheless, typical CP electropolymerization electrochemical behaviors, such as steady charge accumulation with each successive cycle and the appearance of a nucleation loop, were observed. By combining (spectro)electrochemical measurements and theoretical models, this work identifies the underlying mechanistic origin of each feature on the cyclic voltammograms (CVs) due to charge accumulated from Faradaic and capacitive processes as the PEDOT thin film grows. To prevent overoxidation during interfacial electrosynthesis with a powerful cerium aqueous oxidant, scan rates in excess 25 mV•s −1 were optimal. The experimental methodology and theoretical models outlined in this article provide a broadly generic framework to understand evolving CVs during interfacial electrosynthesis using any suitable oxidant/monomer combination.

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A TD-DFT Simulation on Organic Polymer: The Case of PEDOT

Cited by 2 publications

References 35 publications

Modeling of the photophysical and photovoltaic properties of an active layer based on the organic composite poly(2‐methoxy‐5‐(2‐ethyl‐hexyloxy)‐1,4‐phenylene‐vinylene) (MEH‐PPV)–poly(3‐hexylthiophene) (P3HT): (6,6)‐phenyl C61 butyric acid methyl ester (PCBM)

Modeling of the photophysical and photovoltaic properties of an active layer based on the organic composite poly(2‐methoxy‐5‐(2‐ethyl‐hexyloxy)‐1,4‐phenylene‐vinylene) (MEH‐PPV)–poly(3‐hexylthiophene) (P3HT): (6,6)‐phenyl C61 butyric acid methyl ester (PCBM)

Mechanistic Insights into the Potentiodynamic Electrosynthesis of PEDOT Thin Films at a Polarizable Liquid|Liquid Interface

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