Mesoscale Simulations on Morphology Design in Conjugated Polymers and Inorganic Nanoparticles Composite for Bulk Heterojunction Solar CellsстатьяИсследовательская статья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 2 декабря 2020 г.
Аннотация:Mixtures of conjugated polymers (CPs) as donors and inorganic semiconductingnanoparticles (NPs) as acceptors are considered to be promising materials forphotoactive layers of bulk heterojunction hybrid solar cells (HSCs). To reach thehigh power conversion efficiency of HSC, the morphology of the photoactive layerfor providing optimal charge transport paths is designed. Herein, the coarsegrainedmodel for predicting the morphology of nanocomposites based onsemiconducting CPs and NPs is used. For polymer matrix, well-known CPs suchas poly(3-hexythiophene) (P3HT), poly [thieno [3,4-b] thiophene/benzodithiophen](PTB7), and poly [[2,6 0-4,8- di(5-ethylhexylthienyl)benzo[1,2-b;3,3-b]dithiophene][3-fluoro- 2[(2-ethylhexyl) carbonyl] thieno[3,4-b]thiophenediyl]](PTB7-Th) are selected. For NP fillers, PbS quantum dots modified by ligands(like, e.g., oleic acid) are selected. Via mesoscale computer simulations, it isshown that by choosing appropriate ligands for NPs and varying the weightfraction of NPs, the morphology with bicontinuous charge transport paths forholes and electrons is obtained. Such morphologies are observed in models ofhomopolymer/NP blends for the first time. This finding is in reasonableagreement with the recent experimental results on these systems.https://doi.org/10.1002/solr.202000352