Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions

Carrillo, Jan-Michael Y.; Seibers, Zach; Kumar, Rajeev; Matheson, Michael A.; Ankner, John F.; Goswami, Monojoy; Bhaskaran-Nair, Kiran; Shelton, William A.; Sumpter, Bobby G.; Kilbey, S. Michael

doi:10.1021/acsnano.6b03009

Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions

Journal Article · Tue Jun 14 00:00:00 EDT 2016 · ACS Nano

DOI:https://doi.org/10.1021/acsnano.6b03009· OSTI ID:1286951

Carrillo, Jan-Michael Y. ^[1]; Seibers, Zach ^[2]; Kumar, Rajeev ^[1]; Matheson, Michael A. ^[3]; Ankner, John F. ^[4]; Goswami, Monojoy ^[1]; Bhaskaran-Nair, Kiran ^[5]; Shelton, William A. ^[5]; Sumpter, Bobby G. ^[1]; Kilbey, S. Michael ^[6]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences and Computer Science and Mathematics Division
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Energy Science and Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source
Lousiana State Univ., Baton Rouge, LA (United States). Center for Computation and Technology and Cain Dept. of Chemical Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Chemistry and Chemical and Biomolecular Engineering

Understanding how additives interact and segregate within bulk heterojunction (BHJ) thin films is critical for exercising control over structure at multiple length scales and delivering improvements in photovoltaic performance. The morphological evolution of poly(3-hexylthiophene) (P3HT) and phenyl-C₆₁-butyric acid methyl ester (PCBM) blends that are commensurate with the size of a BHJ thin film is examined using petascale coarse-grained molecular dynamics simulations. When comparing 2 component and 3 component systems containing short P3HT chains as additives undergoing thermal annealing we demonstrate that the short chains alter the morphol- ogy in apparently useful ways: They efficiently migrate to the P3HT/PCBM interface, increasing the P3HT domain size and interfacial area. Simulation results agree with depth profiles determined from neutron reflectometry measurements that reveal PCBM enrichment near substrate and air interfaces, but a decrease in that PCBM enrich- ment when a small amount of short P3HT chains are integrated into the BHJ blend. Atomistic simulations of the P3HT/PCBM blend interfaces show a non-monotonic dependence of the interfacial thickness as a function of number of repeat units in the oligomeric P3HT additive, and the thiophene rings orient parallel to the interfacial plane as they approach the PCBM domain. Using the nanoscale geometries of the P3HT oligomers, LUMO and HOMO energy levels calculated by density functional theory are found to be invariant across the donor/acceptor interface. Finally, these connections between additives, processing, and morphology at all length scales are generally useful for efforts to improve device performance.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725; SC0012432

OSTI ID:: 1286951

Journal Information:: ACS Nano, Journal Name: ACS Nano Journal Issue: 7 Vol. 10; ISSN 1936-0851

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
bulk heterojunction
coupled-cluster methods
donor/acceptor interface
molecular dynamics simulations
neutron reflectometry
organic photovoltaics
petascale simulations

Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions

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