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A lattice model approach to the morphology formation from ternary mixtures during the evaporation of one component
Sapienza Universit`a di Roma, Italy.
Karlstads universitet, Fakulteten för hälsa, natur- och teknikvetenskap (from 2013), Institutionen för ingenjörsvetenskap och fysik (from 2013).ORCID-id: 0000-0002-1609-8909
Karlstads universitet, Fakulteten för hälsa, natur- och teknikvetenskap (from 2013), Institutionen för matematik och datavetenskap (from 2013).ORCID-id: 0000-0002-1160-0007
Vise andre og tillknytning
2019 (engelsk)Inngår i: The European Physical Journal Special Topics, ISSN 1951-6355, E-ISSN 1951-6401, Vol. 228, nr 1, s. 55-68Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
Springer, 2019. Vol. 228, nr 1, s. 55-68
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URN: urn:nbn:se:kau:diva-72448DOI: 10.1140/epjst/e2019-800140-1ISI: 000469252900005Scopus ID: 2-s2.0-85066267269OAI: oai:DiVA.org:kau-72448DiVA, id: diva2:1323561
Tilgjengelig fra: 2019-06-12 Laget: 2019-06-12 Sist oppdatert: 2019-07-02bibliografisk kontrollert

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Moons, EllenMuntean, AdrianMuntean, Stela Andreavan Stam, Jan

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