Nanostructure of organic semiconductor thin films: Molecular dynamics modeling with solvent evaporation

Gertsen, Anders S.; Sørensen, Michael Korning; Andreasen, Jens Wenzel

doi:10.1103/physrevmaterials.4.075405

Cited by 13 publications

(23 citation statements)

References 59 publications

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“…Recent studies in microfluidic systems have shown that fluid flow and shear can affect the final crystal morphology. , Similar to microfluidic geometries, length scales on the order of micrometers are present during MGC film deposition, indicating that fluid flow and shear could also be highly relevant to crystallization and solid thin-film formation, thus prompting a study of the significance of coupled evaporation and fluid flow during MGC. Thus far, there is no study that provides a comprehensive molecular length scale understanding of the combined effects of fluid flow and evaporation on molecular assembly. , …”

Section: Introductionmentioning

confidence: 99%

“…Thus far, there is no study that provides a comprehensive molecular length scale understanding of the combined effects of fluid flow and evaporation on molecular assembly. 16,17 It is assumed that the evaporation rate, coupled with fluid shear, influences the supersaturation and molecular orientations, which then impacts the crystallization behavior of the small molecules. However, the system is difficult to simulate with simple models due to the simultaneous momentum, mass, and thermal gradients, as well as the solidification process of solute-phase transformation into a solid (amorphous or crystalline thin films).…”

Section: ■ Introductionmentioning

confidence: 99%

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Probing Molecular Assembly of Small Organic Molecules during Meniscus-Guided Coating Using Experimental and Molecular Dynamics Approaches

et al. 2021

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Evaporation-based thin-film coating processes are ubiquitous in fields such as organic electronics, dye coatings, and the pharmaceutical industry. Based on experimental observations of enhanced thin-film alignment during meniscus-guided coating (MGC), a molecular dynamics simulation was developed to describe the thin-film formation that occurs due to the interplay between evaporation and fluid dynamics. The process of solvent evaporation from solution is first examined, which leads to the formation of a solid thin film after evaporation is complete. Next, an MGC process was simulated by introducing a flow profile coupled with the evaporative system. We gain insights into how molecules respond and reorient in the presence of a flow profile. These results indicate that both the evaporation and the flow profile have an impact on orienting small molecules in a thin film during the MCG process. Combining experimental techniques with simulations helps enhance the understanding of the forces that are significant in directing molecular aggregation during coating processes.

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Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Probing Molecular Assembly of Small Organic Molecules during Meniscus-Guided Coating Using Experimental and Molecular Dynamics Approaches

et al. 2021

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“…[32] MD Simulation Procedure of Solvent Evaporation: Although experimental studies have shown that the interfaces can modulate molecular orientations, [46] there are very few attempts including the interfaces in the simulations of the solvent evaporation process for organic semiconductor systems. [47,48] In most cases, solvent evaporation was modeled by deleting solvent molecules randomly from a bulk solution under 3D periodic boundary conditions, [49][50][51] which will lead to an isotropic morphology and cannot reflect the molecular orientations with respect to the substrate. Here, amorphous SiO 2 was used as substrate when simulating the solution processing of thin films for the A-D-A SMAs.…”

Section: Methodsmentioning

confidence: 99%

Regulation of Molecular Orientations of A–D–A Nonfullerene Acceptors for Organic Photovoltaics: The Role of End‐Group π–π Stacking

Zheng

Liu

Guo

et al. 2021

Adv Funct Materials

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Increasing horizontal and face-on orientations of the active molecules in organic solar cells is critical to improve light absorption, charge mobility, and exciton diffusivity for high photovoltaic efficiency. However, how to effectively control the molecular orientations is challenging and still unclear.Here, the molecular self-assembly and orientation formation are elucidated for a series of acceptor-donor-acceptor (A-D-A) small-molecule acceptors (SMAs) by atomistic molecular dynamics simulations. The results indicate that the A-D-A molecules tend to assemble via the end-group π-π stacking at the liquid-vapor interfaces during solvent evaporation, which is beneficial to enhance horizontal and face-on orientations. Remarkably, the order of both horizontal and face-on orientations in the films shows a good linear correlation with the number of π-π stacking among all the A-D-A SMAs. The π-π stacking is found to be cooperatively controlled by both the end-group π-π interaction and side-chain steric hindrance. This work provides the rationalization for the different molecular orientations in a wide range of A-D-A SMAs and is useful to improve the horizontal and face-on orientations for high-performance organic photovoltaics.

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“…66−68 Combining these approaches forms a robust computational pipeline for investigating the ramifications of solution-phase aggregation, as demonstrated in recent atomistic MD studies that model microsecond-scale evaporation processes to reveal salient features of π-conjugated thinfilm growth on substrates. 66,67 3.2. High-Throughput Experimentation.…”

Section: Integrated Experimental−computational Approachesmentioning

confidence: 99%

The Solution is the Solution: Data-Driven Elucidation of Solution-to-Device Feature Transfer for π-Conjugated Polymer Semiconductors

Callaway

Liu

Venkatesh

et al. 2022

ACS Appl. Mater. Interfaces

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The advent of data analytics techniques and materials informatics provides opportunities to accelerate the discovery and development of organic semiconductors for electronic devices. However, the development of engineering solutions is limited by the ability to control thin-film morphology in an immense parameter space. The combination of highthroughput experimentation (HTE) laboratory techniques and data analytics offers tremendous avenues to traverse the expansive domains of tunable variables offered by organic semiconductor thin films. This Perspective outlines the steps required to incorporate a comprehensive informatics methodology into the experimental development of polymer-based organic semiconductor technologies. The translation of solution processing and property metrics to thin-film behavior is crucial to inform efficient HTE for data collection and application of data-centric tools to construct new process−structure−property relationships. We argue that detailed investigation of the solution state prior to deposition in conjunction with thin-film characterization will yield a deeper understanding of the physicochemical mechanisms influencing performance in π-conjugated polymer electronics, with data-driven approaches offering predictive capabilities previously unattainable via traditional experimental means.

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Nanostructure of organic semiconductor thin films: Molecular dynamics modeling with solvent evaporation

Cited by 13 publications

References 59 publications

Probing Molecular Assembly of Small Organic Molecules during Meniscus-Guided Coating Using Experimental and Molecular Dynamics Approaches

Probing Molecular Assembly of Small Organic Molecules during Meniscus-Guided Coating Using Experimental and Molecular Dynamics Approaches

Regulation of Molecular Orientations of A–D–A Nonfullerene Acceptors for Organic Photovoltaics: The Role of End‐Group π–π Stacking

The Solution is the Solution: Data-Driven Elucidation of Solution-to-Device Feature Transfer for π-Conjugated Polymer Semiconductors

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