Charge-transfer electronic states in organic solar cells: a TDDFT study

Marmolejo-Valencia, Andrés F.; Mata-Pinzón, Zaahel; Amador‐Bedolla, Carlos

doi:10.1039/d1cp00723h

Cited by 9 publications

(8 citation statements)

References 59 publications

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“…On the other hand, the inclusion of TOT in POs yields a t index closer to that of PTzBI-Si, as opposed to that of PVs with TVT incorporation. These results demonstrate that the PO/NV combination exhibits a t index similar to that of their parent polymer blend, PTzBI-Si:P(NDI2OD-T2), implying less adverse effects on electronic structures at various length scales resulting from intrachain modifications. − …”

Section: Resultsmentioning

confidence: 70%

Intrinsically Stretchable Organic Photovoltaic Thin Films Enabled by Optimized Donor–Acceptor Pairing

Luo,

Freychet,

Gan

et al. 2023

Macromolecules

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The development of efficient stretchable organic photovoltaics (OPVs) poses a challenge that requires addressing the coupling of morphology and electronic structure in donor/acceptor blended thin films, which represents the interplay between mechanical deformation and photophysical performance. In this study, intrachain modification is employed to enhance the stretchability of conjugated polymers PTzBI-Si and P(NDI2OD-T2), which is a well-studied donor/acceptor combination in all-polymer solar cells. By introducing segments 1,2-di(thiophen-2-yl)ethene and 1,8-di(thiophen-2-yl)octane, the crack-onset strains of the polymer are significantly increased. This effect is achieved by randomizing the local intrachain conformation and tuning the crystalline packing and chain aggregation. The donor/acceptor pairing of the modified polymers is evaluated with their OPV performance, where the combination of PO-5:NV-10 shows well-balanced stretchability and performance. With the morphological optimization by the addition of the solvent additive dibenzyl ether, the PO-5:NV-10 thin film exhibits 1 order of magnitude increase in the crack-onset strain, surpassing 20%, along with a device efficiency of 8.45%, comparable to that of the reference blend. These findings highlight the importance of the optimal selection of donor/acceptor pairs in achieving intrinsically stretchable OPVs without compromising efficiency.

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Section: Resultsmentioning

confidence: 70%

Intrinsically Stretchable Organic Photovoltaic Thin Films Enabled by Optimized Donor–Acceptor Pairing

Luo,

Freychet,

Gan

et al. 2023

Macromolecules

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“…In 2000, Guillaumont and Nakamura used TDDFT for large organic dyes and observed reasonable agreement, for most systems, with experimental absorption wavelength, spectral shift, and intensity . TDDFT is now applied to investigate excited-state phenomena like charge transfer, − singlet fission, − and thermally activated delayed fluorescence (TADF) − in π-conjugated molecules, crystals, and polymers.…”

Section: Quantum-chemical Approachesmentioning

confidence: 96%

Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials

2023

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While a complete understanding of organic semiconductor (OSC) design principles remains elusive, computational methods�ranging from techniques based in classical and quantum mechanics to more recent data-enabled models�can complement experimental observations and provide deep physicochemical insights into OSC structure− processing−property relationships, offering new capabilities for in silico OSC discovery and design. In this Review, we trace the evolution of these computational methods and their application to OSCs, beginning with early quantum-chemical methods to investigate resonance in benzene and building to recent machine-learning (ML) techniques and their application to ever more sophisticated OSC scientific and engineering challenges. Along the way, we highlight the limitations of the methods and how sophisticated physical and mathematical frameworks have been created to overcome those limitations. We illustrate applications of these methods to a range of specific challenges in OSCs derived from π-conjugated polymers and molecules, including predicting charge-carrier transport, modeling chain conformations and bulk morphology, estimating thermomechanical properties, and describing phonons and thermal transport, to name a few. Through these examples, we demonstrate how advances in computational methods accelerate the deployment of OSCsin wide-ranging technologies, such as organic photovoltaics (OPVs), organic light-emitting diodes (OLEDs), organic thermoelectrics, organic batteries, and organic (bio)sensors. We conclude by providing an outlook for the future development of computational techniques to discover and assess the properties of highperforming OSCs with greater accuracy.

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“…An indepth understanding of charge-transfer gives an advantage for successful developments in photovoltaics, optoelectronics, and photonics. [17][18][19][20] 3,3′-Diindolyl(3-pyridyl)methane (PMDI) can be synthesized through the condensation reaction between indole and 3-pyridylcarboxaldehyde, and its derivatives are widely used for beneficial biological functions including anti-cancer, anti-bacterial, and antiinflammatory. [21][22][23] Especially PMDI contains aromatic indolyl groups that are π-conjugated systems, preferring good photophysical properties.…”

Section: Introductionmentioning

confidence: 99%

Photoinduced enhancement of intraligand charge-transfer of a crystalline 3,3′-diindolyl(3-pyridyl)methane

Kaenpracha,

Katrun,

Chainok

et al. 2024

CrystEngComm

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Charge-transfer electronic states in organic solar cells: a TDDFT study

Abstract: Prediction of new organic photovoltaic materials in solar cells must include a precise description of charge-transfer states that are involved in electron-transfer processes such as charge separation and charge recombination which govern efficiency.

Cited by 9 publications

References 59 publications

Intrinsically Stretchable Organic Photovoltaic Thin Films Enabled by Optimized Donor–Acceptor Pairing

Intrinsically Stretchable Organic Photovoltaic Thin Films Enabled by Optimized Donor–Acceptor Pairing

Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials

Photoinduced enhancement of intraligand charge-transfer of a crystalline 3,3′-diindolyl(3-pyridyl)methane

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