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Prediction of the Active Layer Nanomorphology in Polymer Solar Cells Using Molecular Dynamics Simulation Open Access


Other title
Materials Studio
Diblock Copolymer
Molecular Dynamics Simulation
Polymer Solar Cell
Type of item
Degree grantor
University of Alberta
Author or creator
Ashrafi Khajeh, Ali Reza
Supervisor and department
Shankar, Karthik (Electrical & Computer Engineering)
Choi, Phillip (Chemical and Materials Engineering)
Examining committee member and department
Yeung, Tony (Chemical and Materials Engineering)
Semagina, Natalia (Chemical and Materials Engineering)
Department of Chemical and Materials Engineering
Chemical Engineering
Date accepted
Graduation date
Master of Science
Degree level
The most important factor that determines the efficiency of bulk heterojunction polymer solar cells (PSC) is the active layer structure. Continuous domains of acceptor and donor material with thicknesses in the order of 10–30 nm must be formed to yield the highest efficiency in solar cells. Diblock copolymers are promising candidates for active layer material due to their tendency to self-segregate into such domains. Structure of diblock copolymers depends on three factors: Flory-Huggins interaction parameter (χ), total degree of polymerization (N) and volume fraction of the blocks (φ¬i¬) in the block copolymer. The total degree of polymerization and volume fraction of blocks can be easily controlled while synthesizing the copolymer and hence χ parameter is the key to predicting the nanomorphology of diblock copolymers. In the current thesis, a molecular dynamics (MD) simulation method is reported to calculate χ parameter for two different copolymers at different temperatures. χ parameter depicts a linear correlation with the reciprocal temperature which is consistent with the results reported in the literature. Moreover, the predicted nanomorphology for these systems is in good agreement with AFM results reported in the literature.
Permission is hereby granted to the University of Alberta Libraries to reproduce single copies of this thesis and to lend or sell such copies for private, scholarly or scientific research purposes only. Where the thesis is converted to, or otherwise made available in digital form, the University of Alberta will advise potential users of the thesis of these terms. The author reserves all other publication and other rights in association with the copyright in the thesis and, except as herein before provided, neither the thesis nor any substantial portion thereof may be printed or otherwise reproduced in any material form whatsoever without the author's prior written permission.
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