Bridging Interfaces and Morphology: A Mesoscale Dynamics Framework for Predicting Percolation in Organic Solar Cells.
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| Title: | Bridging Interfaces and Morphology: A Mesoscale Dynamics Framework for Predicting Percolation in Organic Solar Cells. |
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| Authors: | Mayoral-Villa, Estela1 (AUTHOR) estela.mayoral@inin.gob.mx, García-Márquez, Alfonso R.2 (AUTHOR) |
| Source: | Energies (19961073). Apr2026, Vol. 19 Issue 7, p1624. 22p. |
| Subject Terms: | *Percolation theory, *Morphology, *Polymer blends, *Solar cells, *Particle methods (Numerical analysis), *Polymers, *Phase separation |
| Abstract: | The dynamic self-assembly and phase separation of donor–acceptor blends are processes that dictate the nanoscale morphology in organic solar cells. Here, we employ a fluidics-inspired framework, integrating dissipative particle dynamics simulations with percolation theory, to investigate the morphogenesis of two non-fullerene systems: P3HT-PPerAcr and P3HT-PFTBT. We analyze monomeric and homopolymer blends, and copolymer macrostructures, focusing on how key parameters such as temperature and polymer chain flexibility govern the dynamic evolution towards percolating networks. Our simulations captured the fundamental fluidic behavior and universal scaling near the critical percolation threshold (χc). The critical exponent β revealed distinct universality classes dictated by system compatibility and flexibility: monomeric and flexible homopolymer blends below the critical temperature (Tc) exhibit mean field behavior (β ≈ 1). In contrast, monomeric systems above χc and flexible copolymers below χc display 3D percolation behavior (β ≈ 0.45). In the case of flexible copolymeric macromolecules, above percolation threshold a quasi-bidimensional behavior emerge with (β ≈ 0.1). Notably, semi-rigid and rigid homopolymeric and copolymeric linear architectures induce a dimensional crossover, yielding quasi-2D (β ≈ 0.14) and quasi-1D (β ≈ 0.0) morphologies. These findings establish a direct link between tunable fluidic interactions, chain dynamics, and the emergence of optimal bicontinuous percolation networks. [ABSTRACT FROM AUTHOR] |
| Database: | Energy & Power Source |
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| Header | DbId: enr DbLabel: Energy & Power Source An: 192959028 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Bridging Interfaces and Morphology: A Mesoscale Dynamics Framework for Predicting Percolation in Organic Solar Cells. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Mayoral-Villa%2C+Estela%22">Mayoral-Villa, Estela</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> estela.mayoral@inin.gob.mx</i><br /><searchLink fieldCode="AR" term="%22García-Márquez%2C+Alfonso+R%2E%22">García-Márquez, Alfonso R.</searchLink><relatesTo>2</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Energies+%2819961073%29%22">Energies (19961073)</searchLink>. Apr2026, Vol. 19 Issue 7, p1624. 22p. – Name: Subject Label: Subject Terms Group: Su Data: *<searchLink fieldCode="DE" term="%22Percolation+theory%22">Percolation theory</searchLink><br />*<searchLink fieldCode="DE" term="%22Morphology%22">Morphology</searchLink><br />*<searchLink fieldCode="DE" term="%22Polymer+blends%22">Polymer blends</searchLink><br />*<searchLink fieldCode="DE" term="%22Solar+cells%22">Solar cells</searchLink><br />*<searchLink fieldCode="DE" term="%22Particle+methods+%28Numerical+analysis%29%22">Particle methods (Numerical analysis)</searchLink><br />*<searchLink fieldCode="DE" term="%22Polymers%22">Polymers</searchLink><br />*<searchLink fieldCode="DE" term="%22Phase+separation%22">Phase separation</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The dynamic self-assembly and phase separation of donor–acceptor blends are processes that dictate the nanoscale morphology in organic solar cells. Here, we employ a fluidics-inspired framework, integrating dissipative particle dynamics simulations with percolation theory, to investigate the morphogenesis of two non-fullerene systems: P3HT-PPerAcr and P3HT-PFTBT. We analyze monomeric and homopolymer blends, and copolymer macrostructures, focusing on how key parameters such as temperature and polymer chain flexibility govern the dynamic evolution towards percolating networks. Our simulations captured the fundamental fluidic behavior and universal scaling near the critical percolation threshold (χc). The critical exponent β revealed distinct universality classes dictated by system compatibility and flexibility: monomeric and flexible homopolymer blends below the critical temperature (Tc) exhibit mean field behavior (β ≈ 1). In contrast, monomeric systems above χc and flexible copolymers below χc display 3D percolation behavior (β ≈ 0.45). In the case of flexible copolymeric macromolecules, above percolation threshold a quasi-bidimensional behavior emerge with (β ≈ 0.1). Notably, semi-rigid and rigid homopolymeric and copolymeric linear architectures induce a dimensional crossover, yielding quasi-2D (β ≈ 0.14) and quasi-1D (β ≈ 0.0) morphologies. These findings establish a direct link between tunable fluidic interactions, chain dynamics, and the emergence of optimal bicontinuous percolation networks. [ABSTRACT FROM AUTHOR] |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=enr&AN=192959028 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.3390/en19071624 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 22 StartPage: 1624 Subjects: – SubjectFull: Percolation theory Type: general – SubjectFull: Morphology Type: general – SubjectFull: Polymer blends Type: general – SubjectFull: Solar cells Type: general – SubjectFull: Particle methods (Numerical analysis) Type: general – SubjectFull: Polymers Type: general – SubjectFull: Phase separation Type: general Titles: – TitleFull: Bridging Interfaces and Morphology: A Mesoscale Dynamics Framework for Predicting Percolation in Organic Solar Cells. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Mayoral-Villa, Estela – PersonEntity: Name: NameFull: García-Márquez, Alfonso R. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 04 Text: Apr2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 19961073 Numbering: – Type: volume Value: 19 – Type: issue Value: 7 Titles: – TitleFull: Energies (19961073) Type: main |
| ResultId | 1 |
