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Cirillo, E. N. .., Colangeli, M., Moons, E., Muntean, A., Muntean, S. A. & van Stam, J. (2019). A lattice model approach to the morphology formation from ternary mixtures during the evaporation of one component. The European Physical Journal Special Topics, 228(1), 55-68
Öppna denna publikation i ny flik eller fönster >>A lattice model approach to the morphology formation from ternary mixtures during the evaporation of one component
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2019 (Engelska)Ingår i: The European Physical Journal Special Topics, ISSN 1951-6355, E-ISSN 1951-6401, Vol. 228, nr 1, s. 55-68Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Stimulated by experimental evidence in the field of solution-born thin films, we study the morphology formation in a three state lattice system subjected to the evaporation of one component. The practical problem that we address is the understanding of the parameters that govern morphology formation from a ternary mixture upon evaporation, as is the case in the fabrication of thin films from solution for organic photovoltaics. We use, as a tool, a generalized version of the Potts and Blume-Capel models in 2D, with the Monte Carlo Kawasaki-Metropolis algorithm, to simulate the phase behaviour of a ternary mixture upon evaporation of one of its components. The components with spin 1, −1 and 0 in the Blume-Capel dynamics correspond to the electron-acceptor, electron-donor and solvent molecules, respectively, in a ternary mixture used in the preparation of the active layer films in an organic solar cell. Furthermore, we introduce parameters that account for the relative composition of the mixture, temperature, and interaction between the species in the system. We identify the parameter regions that are prone to facilitate the phase separation. Furthermore, we study qualitatively the types of formed configurations. We show that even a relatively simple model, as the present one, can generate key morphological features, similar to those observed in experiments, which proves the method valuable for the study of complex systems.

Ort, förlag, år, upplaga, sidor
Springer, 2019
Nationell ämneskategori
Fysik
Forskningsämne
Fysik
Identifikatorer
urn:nbn:se:kau:diva-72448 (URN)10.1140/epjst/e2019-800140-1 (DOI)000469252900005 ()2-s2.0-85066267269 (Scopus ID)
Tillgänglig från: 2019-06-12 Skapad: 2019-06-12 Senast uppdaterad: 2019-07-02Bibliografiskt granskad
Holmes, N. P., Munday, H., Barr, M. G., Thomsen, L., Marcus, M. A., Kilcoyne, A. L., . . . Moons, E. (2019). Unravelling donor–acceptor film morphologyformation for environmentally-friendly OPV inkformulations. Green Chemistry
Öppna denna publikation i ny flik eller fönster >>Unravelling donor–acceptor film morphologyformation for environmentally-friendly OPV inkformulations
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2019 (Engelska)Ingår i: Green Chemistry, ISSN 1463-9262, E-ISSN 1463-9270Artikel i tidskrift (Refereegranskat) Epub ahead of print
Abstract [en]

The challenge of coating organic photovoltaics (OPV) from green solvents is to achieve the requirednanostructured interpenetrating network of donor and acceptor domains based on a rational choice ofsolvent approach as opposed to the usual trial-and-error methods. We demonstrate here that we canachieve a bicontinuous interpenetrating network with nanoscale phase separation for the chosen donor–acceptor material system poly[2,3-bis-(3-octyloxyphenyl)quinoxaline-5,8-diyl-alt-thiophene-2,5-diyl]:phenyl-C61 butyric acid methyl ester (TQ1:PC61BM) when processing from green solvent ink formulations.This structure is achieved by first calculating the Hansen solubility parameters (HSP) of the donor andacceptor materials, followed by careful choice of solvents with selective relative solubilities for the twomaterials based on the desired order of precipitation necessary for forming a nanostructured interdigitatednetwork morphology. We found that the relative distances in Hansen space (Ra) between TQ1 andthe primary solvent, on the one hand, and PC61BM and the primary solvent, on the other hand, could becorrelated to the donor–acceptor morphology for the formulations based on the solvents d-limonene,anisole, and 2-methyl anisole, as well as the halogenated reference solvent o-dichlorobenzene. Thisnanostructured blend film morphology was characterised with scanning transmission X-ray microscopy(STXM) and transmission electron microscopy (TEM), and the film surface composition was analysed bynear edge X-ray absorption fine structure (NEXAFS) spectroscopy. Hansen solubility theory, based onsolution thermodynamics, has been used and we propose an HSP-based method that is a general platformfor the rational design of ink formulations for solution-based organic electronics, in particular facilitatingthe green solvent transition of organic photovoltaics. Our results show that the bulk heterojunctionmorphology for a donor–acceptor system processed from customised solvent mixtures can be predictedby the HSP-based method with good reliability.

Ort, förlag, år, upplaga, sidor
Royal Society of Chemistry, 2019
Nationell ämneskategori
Fysik Kemi
Forskningsämne
Fysik; Kemi
Identifikatorer
urn:nbn:se:kau:diva-74600 (URN)10.1039/c9gc02288k (DOI)000486309300024 ()
Tillgänglig från: 2019-09-02 Skapad: 2019-09-02 Senast uppdaterad: 2020-01-16
Jalan, I., Lundin, L. & van Stam, J. (2019). Using solubility parameters to model more environmentally friendly solvent blends for organic solar cell active layers. Materials, 12(23), 1-13, Article ID 3889.
Öppna denna publikation i ny flik eller fönster >>Using solubility parameters to model more environmentally friendly solvent blends for organic solar cell active layers
2019 (Engelska)Ingår i: Materials, ISSN 1996-1944, E-ISSN 1996-1944, Vol. 12, nr 23, s. 1-13, artikel-id 3889Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

To facilitate industrial applications, as well as for environmental and health purposes, there is a need to find less hazardous solvents for processing the photoactive layer of organic solar cells. As there are vast amounts of possibilities to combine organic solvents and solutes, it is of high importance to find paths to discriminate among the solution chemistry possibilities on a theoretical basis. Using Hansen solubility parameters (HSP) offers such a path. We report on some examples of solvent blends that have been found by modelling HSP for an electron donor polymer (TQ1) and an electron acceptor polymer (N2200) to match solvent blends of less hazardous solvents than those commonly used. After the theoretical screening procedure, solubility tests were performed to determine the HSP parameters relevant for the TQ1:N2200 pair in the calculated solvent blends. Finally, thin solid films were prepared by spin-coating from the solvent blends that turned out to be good solvents to the donor-acceptor pair. Our results show that the blend film morphology prepared in this way is similar to those obtained from chloroform solutions.

Ort, förlag, år, upplaga, sidor
MDPI, 2019
Nyckelord
Hansen solubility parameters, Organic solar cells, Solubility, Solvent blends, Blending, Chlorine compounds, Film preparation, Hazards, Polymer blends, Solvents, Chloroform solutions, Donor-acceptor pairs, Environmentally friendly solvents, Photoactive layers, Screening procedures, Solubility parameters
Nationell ämneskategori
Kemi
Forskningsämne
Kemi
Identifikatorer
urn:nbn:se:kau:diva-75973 (URN)10.3390/ma12233889 (DOI)31775287 (PubMedID)2-s2.0-85075831560 (Scopus ID)
Forskningsfinansiär
Knut och Alice Wallenbergs Stiftelse, 2016.0059Rymdstyrelsen, 185/17
Tillgänglig från: 2019-12-13 Skapad: 2019-12-13 Senast uppdaterad: 2019-12-19Bibliografiskt granskad
Holmes, N. P., Marks, M., Cave, J. M., Feron, K., Barr, M. G., Fahy, A., . . . Dastoor, P. C. (2018). Engineering Two-Phase and Three-Phase Microstructures from Water-Based Dispersions of Nanoparticles for Eco-Friendly Polymer Solar Cell Applications. Chemistry of Materials, 30(18), 6521-6531
Öppna denna publikation i ny flik eller fönster >>Engineering Two-Phase and Three-Phase Microstructures from Water-Based Dispersions of Nanoparticles for Eco-Friendly Polymer Solar Cell Applications
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2018 (Engelska)Ingår i: Chemistry of Materials, ISSN 0897-4756, E-ISSN 1520-5002, Vol. 30, nr 18, s. 6521-6531Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Nanoparticle organic photovoltaics, a subfield of organic photovoltaics (OPV), has attracted increasing interest in recent years due to the eco-friendly fabrication of solar modules afforded by colloidal ink technology. Importantly, using this approach it is now possible to engineer the microstructure of the light absorbing/charge generating layer of organic photovoltaics; decoupling film morphology from film deposition. In this study, single-component nanoparticles of poly(3-hexylthiophene) (P3HT) and phenyl-C61 butyric acid methyl ester (PC61BM) were synthesized and used to generate a two-phase microstructure with control over domain size prior to film deposition. Scanning transmission X-ray microscopy (STXM) and electron microscopy were used to characterize the thin film morphology. Uniquely, the measured microstructure was a direct input for a nanoscopic kinetic Monte Carlo (KMC) model allowing us to assess exciton transport properties that are experimentally inaccessible in these single-component particles. Photoluminescence, UV-vis spectroscopy measurements, and KMC results of the nanoparticle thin films enabled the calculation of an experimental exciton dissociation efficiency (ηED) of 37% for the two-phase microstructure. The glass transition temperature (Tg) of the materials was characterized with dynamic mechanical thermal analysis (DMTA) and thermal annealing led to an increase in ηED to 64% due to an increase in donor-acceptor interfaces in the thin film from both sintering of neighboring opposite-type particles in addition to the generation of a third mixed phase from diffusion of PC61BM into amorphous P3HT domains. As such, this study demonstrates the higher level of control over donor-acceptor film morphology enabled by customizing nanoparticulate colloidal inks, where the optimal three-phase film morphology for an OPV photoactive layer can be designed and engineered.

Ort, förlag, år, upplaga, sidor
American Chemical Society (ACS), 2018
Nyckelord
Amorphous films, Amorphous materials, Butyric acid, Cell engineering, Colloids, Deposition, Environmental protection, Excitons, Glass transition, Morphology, Nanoparticles, Polymer solar cells, Scanning electron microscopy, Sintering, Solar cells, Solar power generation, Synthesis (chemical), Thermoanalysis, Thin films, Ultraviolet visible spectroscopy, D. dynamic mechanical thermal analyses (DMTA), Donor-acceptor interfaces, Kinetic Monte Carlo modeling, Scanning transmission x ray microscopy, Solar-cell applications, Three phase microstructure, Two-phase microstructures, Water based dispersion, Microstructure
Nationell ämneskategori
Fysik Kemi
Forskningsämne
Fysik; Kemi
Identifikatorer
urn:nbn:se:kau:diva-69365 (URN)10.1021/acs.chemmater.8b03222 (DOI)000445972100036 ()2-s2.0-85052858083 (Scopus ID)
Tillgänglig från: 2018-09-21 Skapad: 2018-09-21 Senast uppdaterad: 2018-10-24Bibliografiskt granskad
Lindqvist, C., Moons, E. & van Stam, J. (2018). Fullerene aggregation in thin films of polymer blends for solar cell applications. Materials, 11(11), Article ID 2068.
Öppna denna publikation i ny flik eller fönster >>Fullerene aggregation in thin films of polymer blends for solar cell applications
2018 (Engelska)Ingår i: Materials, ISSN 1996-1944, E-ISSN 1996-1944, Vol. 11, nr 11, artikel-id 2068Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

We report on the effects of the film morphology on the fluorescence spectra for a thin film including a quinoxaline-based co-polymer (TQ1) and a fullerene derivative ([6,6]-phenyl-C71-butyric acid methyl ester-PC70BM). The ratio between the polymer and the fullerene derivative, as well as the processing solvent, were varied. Besides the main emission peak at 700 nm in the fluorescence spectra of thin films of this phase-separated blend, a broad emission band is observed with a maximum at 520-550 nm. The intensity of this emission band decreases with an increasing degree of mixing in the film and becomes most prominent in thicker films, films with high PC70BM content, and films that were spin-coated from solvents with lower PC70BM solubility. We assign this emission band to aggregated PC70BM.

Ort, förlag, år, upplaga, sidor
MDPI, 2018
Nyckelord
Fluorescence, Fullerene aggregation, Organic photovoltaics, Organic solar cells, Butyric acid, Fullerenes, Polymer blends, Polymer films, Solar cells, Solar power generation, Broad emission bands, Degree of mixing, Emission bands, Film morphology, Fluorescence spectra, Fullerene derivative, Solar-cell applications, Thin films
Nationell ämneskategori
Kemi Fysik
Forskningsämne
Fysik; Kemi
Identifikatorer
urn:nbn:se:kau:diva-70341 (URN)10.3390/ma11112068 (DOI)000451755500003 ()2-s2.0-85055594581 (Scopus ID)
Tillgänglig från: 2018-11-29 Skapad: 2018-11-29 Senast uppdaterad: 2019-04-26Bibliografiskt granskad
van Stam, J., Ericsson, L., Deribew, D. & Moons, E. (2018). Morphology in Dip-Coated Blend Films for Photovoltaics Studied by UV/VIS Absorption and Fluorescence Spectroscopy. In: S. Reineke, K. Vandewal (Ed.), Organic Electronics and Photonics: Fundamentals and Devices. Paper presented at Conference on Organic Electronics and Photonics - Fundamentals and Devices, APR 24-26, 2018, Strasbourg, FRANCE. SPIE-INT SOC OPTICAL ENGINEERING, Article ID UNSP 106870A.
Öppna denna publikation i ny flik eller fönster >>Morphology in Dip-Coated Blend Films for Photovoltaics Studied by UV/VIS Absorption and Fluorescence Spectroscopy
2018 (Engelska)Ingår i: Organic Electronics and Photonics: Fundamentals and Devices / [ed] S. Reineke, K. Vandewal, SPIE-INT SOC OPTICAL ENGINEERING , 2018, artikel-id UNSP 106870AKonferensbidrag, Publicerat paper (Refereegranskat)
Abstract [en]

Blend thin films, prepared by dip-coating, of polyfluorene (F8 or PFO), acting as an electron donor, and [6,6]-phenyl-C-61-butyric acid methyl ester (PC60BM), acting as the electron acceptor, have been characterized by UV/VIS absorption spectroscopy, static and dynamic fluorescence, and atomic force microscopy. Four different solvents were used for the film preparation; the monohalogenated fluorobenzene and chlorobenzene and their dihalogenated counterparts o-difluorobenzene and o-dichlorobenzene, respectively. Fluid mechanics calculations were used to determine the withdrawal speed for each solvent, in order to prepare wet films of comparable thicknesses. The resulting dry films were also of similar thicknesses. It was found that the choice of solvent influences the ability for F8 to form its beta-phase.

Ort, förlag, år, upplaga, sidor
SPIE-INT SOC OPTICAL ENGINEERING, 2018
Serie
Proceedings of SPIE, ISSN 0277-786X ; 10687
Nationell ämneskategori
Fysik Materialteknik Kemi
Forskningsämne
Fysik; Kemi
Identifikatorer
urn:nbn:se:kau:diva-70966 (URN)10.1117/12.2306857 (DOI)000453618300001 ()978-1-5106-1901-2 (ISBN)
Konferens
Conference on Organic Electronics and Photonics - Fundamentals and Devices, APR 24-26, 2018, Strasbourg, FRANCE
Tillgänglig från: 2019-02-07 Skapad: 2019-02-07 Senast uppdaterad: 2019-06-14Bibliografiskt granskad
van Stam, J., Van fraeyenhoven, P., Andersén, M. & Moons, E. (2016). Comparing Morphology in Dip-Coated and Spin-Coated Polyfluorene:Fullerene Films. In: Zakya H. Kafafi, Paul A. Lane, Ifor D.W. Samuel (Ed.), Proceedings of SPIE: Organic Photovoltaics XVII. Paper presented at 17th Conference on Organic Photovoltaic Devices (pp. 99420D-1-99420D-10). SPIE - International Society for Optical Engineering, 9942, Article ID UNSP 99420D.
Öppna denna publikation i ny flik eller fönster >>Comparing Morphology in Dip-Coated and Spin-Coated Polyfluorene:Fullerene Films
2016 (Engelska)Ingår i: Proceedings of SPIE: Organic Photovoltaics XVII / [ed] Zakya H. Kafafi, Paul A. Lane, Ifor D.W. Samuel, SPIE - International Society for Optical Engineering, 2016, Vol. 9942, s. 99420D-1-99420D-10, artikel-id UNSP 99420DKonferensbidrag, Publicerat paper (Refereegranskat)
Ort, förlag, år, upplaga, sidor
SPIE - International Society for Optical Engineering, 2016
Serie
Proceedings of SPIE, ISSN 0277-786X
Nyckelord
Organic photovoltaics, fluorescence, UV/VIS absorption, polymer blend, film morphology, deposition methods, dip-coating
Nationell ämneskategori
Fysikalisk kemi Den kondenserade materiens fysik
Forskningsämne
Kemi; Fysik
Identifikatorer
urn:nbn:se:kau:diva-46358 (URN)10.1117/12.2237819 (DOI)000389504100002 ()978-1-5106-0275-5 (ISBN)978-1-5106-0276-2 (ISBN)
Konferens
17th Conference on Organic Photovoltaic Devices
Forskningsfinansiär
Rymdstyrelsen, 151/15Energimyndigheten, 38237-1Vetenskapsrådet, 2015-03778Göran Gustafssons stiftelse för naturvetenskaplig och medicinsk forskning (KVA)
Tillgänglig från: 2016-10-02 Skapad: 2016-10-02 Senast uppdaterad: 2019-10-14Bibliografiskt granskad
van Stam, J., Lindqvist, C., Hansson, R., Ericsson, L. & Moons, E. (2015). Fluorescence and UV/VIS absorption spectroscopy studies on polymer blend films for photovoltaics. In: Hayes, SC; Bittner, ER (Ed.), Proceedings of SPIE: Physical Chemistry of Interfaces and Nanomaterials XIV. Paper presented at 2015 Optics + Photonics conference, 9-13 August 2015, San Diego, California, (pp. 95490L1-95490L9). SPIE - International Society for Optical Engineering, 9549
Öppna denna publikation i ny flik eller fönster >>Fluorescence and UV/VIS absorption spectroscopy studies on polymer blend films for photovoltaics
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2015 (Engelska)Ingår i: Proceedings of SPIE: Physical Chemistry of Interfaces and Nanomaterials XIV / [ed] Hayes, SC; Bittner, ER, SPIE - International Society for Optical Engineering, 2015, Vol. 9549, s. 95490L1-95490L9Konferensbidrag, Publicerat paper (Refereegranskat)
Ort, förlag, år, upplaga, sidor
SPIE - International Society for Optical Engineering, 2015
Nationell ämneskategori
Fysikalisk kemi
Forskningsämne
Kemi
Identifikatorer
urn:nbn:se:kau:diva-38102 (URN)10.1117/12.2188618 (DOI)000365189200005 ()
Konferens
2015 Optics + Photonics conference, 9-13 August 2015, San Diego, California,
Tillgänglig från: 2015-10-05 Skapad: 2015-10-05 Senast uppdaterad: 2018-06-20Bibliografiskt granskad
van Stam, J., Hansson, R., Lindqvist, C., Ericsson, L. & Moons, E. (2015). Fluorescence spectroscopy studies on polymer blend solutions and films for photovoltaics. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 483, 292-296
Öppna denna publikation i ny flik eller fönster >>Fluorescence spectroscopy studies on polymer blend solutions and films for photovoltaics
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2015 (Engelska)Ingår i: Colloids and Surfaces A: Physicochemical and Engineering Aspects, ISSN 0927-7757, E-ISSN 1873-4359, Vol. 483, s. 292-296Artikel i tidskrift (Refereegranskat) Published
Ort, förlag, år, upplaga, sidor
Elsevier, 2015
Nationell ämneskategori
Fysikalisk kemi
Identifikatorer
urn:nbn:se:kau:diva-38100 (URN)10.1016/j.colsurfa.2015.04.003 (DOI)000362146200039 ()
Tillgänglig från: 2015-10-05 Skapad: 2015-10-05 Senast uppdaterad: 2019-10-28Bibliografiskt granskad
Hillerström, A., Andersson, M., Samuelsson, J. & van Stam, J. (2014). Solvent strategies for loading and release in mesoporous silica. Colloid and Interface Science Communications, 3, 5-8
Öppna denna publikation i ny flik eller fönster >>Solvent strategies for loading and release in mesoporous silica
2014 (Engelska)Ingår i: Colloid and Interface Science Communications, ISSN 2215-0382, Vol. 3, s. 5-8Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

A model molecule, ibuprofen, was loaded in the pores of mesoporous silica by adsorption from nonpolar solvents (liquid carbon dioxide and cyclohexane) and from a polar solvent (methanol). It was sufficient with a very low concentration of ibuprofen in the nonpolar solvents to achieve maximum loading of ibuprofen in the mesoporous particles. When using liquid carbon dioxide, the pores of the mesoporous silica particles were filled completely with ibuprofen at a lower ibuprofen concentration than similar experiments performed with cyclohexane. When methanol was used, the maximum amount of loaded ibuprofen was never achieved. Furthermore, x-ray scattering showed that all ibuprofen loaded into the mesoporous particles were in an amorphous state. Ibuprofen was released from the mesoporous particles to water within a couple of minutes, regardless of solvent used for loading. It was found that the release of ibuprofen from mesoporous silica was much faster than that of crystalline ibuprofen.

Ort, förlag, år, upplaga, sidor
Amsterdam: Elsevier, 2014
Nyckelord
Mesoporous silica; Green solvents; Liquid carbon dioxide; Adsorption isotherm
Nationell ämneskategori
Fysikalisk kemi
Forskningsämne
Kemi
Identifikatorer
urn:nbn:se:kau:diva-35690 (URN)10.1016/j.colcom.2015.01.001 (DOI)
Forskningsfinansiär
KK-stiftelsen, 2004/0044
Tillgänglig från: 2015-03-24 Skapad: 2015-03-24 Senast uppdaterad: 2019-12-12Bibliografiskt granskad
Organisationer
Identifikatorer
ORCID-id: ORCID iD iconorcid.org/0000-0002-0995-3823

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