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

Title: 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.

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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)

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

OSTI ID:: 1286951

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

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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References (75)

Advances in Leadership Computing [Guest editors' introduction] Hack, James J.; Papka, Michael E. Computing in Science & Engineering, Vol. 16, Issue 5 https://doi.org/10.1109/MCSE.2014.97	journal	September 2014
Bulk Heterojunction Photovoltaic Active Layers via Bilayer Interdiffusion Chen, Dian; Liu, Feng; Wang, Cheng Nano Letters, Vol. 11, Issue 5 https://doi.org/10.1021/nl200552r	journal	May 2011
Enhancement of power conversion efficiency and long-term stability of P3HT/PCBM solar cells using C60 derivatives with thiophene units as surfactants Lai, Yi-Cang; Higashihara, Tomoya; Hsu, Jung-Ching Solar Energy Materials and Solar Cells, Vol. 97 https://doi.org/10.1016/j.solmat.2011.07.037	journal	February 2012
Depletion of PCBM at the Cathode Interface in P3HT/PCBM Thin Films as Quantified via Neutron Reflectivity Measurements Parnell, Andrew J.; Dunbar, Alan D. F.; Pearson, Andrew J. Advanced Materials, Vol. 22, Issue 22 https://doi.org/10.1002/adma.200903971	journal	June 2010
Competition between Fullerene Aggregation and Poly(3-hexylthiophene) Crystallization upon Annealing of Bulk Heterojunction Solar Cells Wu, Wei-Ru; Jeng, U-Ser; Su, Chun-Jen ACS Nano, Vol. 5, Issue 8 https://doi.org/10.1021/nn2010816	journal	July 2011
Crystallization-Induced 10-nm Structure Formation in P3HT/PCBM Blends Kohn, Peter; Rong, Zhuxia; Scherer, Kai H. Macromolecules, Vol. 46, Issue 10 https://doi.org/10.1021/ma400403c	journal	April 2013
Scattering by an Inhomogeneous Solid. II. The Correlation Function and Its Application Debye, P.; Anderson, H. R.; Brumberger, H. Journal of Applied Physics, Vol. 28, Issue 6 https://doi.org/10.1063/1.1722830	journal	June 1957
Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations Bhaskaran-Nair, Kiran; Valiev, Marat; Deng, S. H. M. The Journal of Chemical Physics, Vol. 143, Issue 22 https://doi.org/10.1063/1.4936252	journal	December 2015
Miscibility, Crystallinity, and Phase Development in P3HT/PCBM Solar Cells: Toward an Enlightened Understanding of Device Morphology and Stability Collins, Brian A.; Tumbleston, John R.; Ade, Harald The Journal of Physical Chemistry Letters, Vol. 2, Issue 24 https://doi.org/10.1021/jz2014902	journal	November 2011
Modelling of P3HT:PCBM interface using coarse-grained forcefield derived from accurate atomistic forcefield To, T. T.; Adams, S. Physical Chemistry Chemical Physics, Vol. 16, Issue 10 https://doi.org/10.1039/c3cp54308k	journal	January 2014
Assembly and organization of poly(3-hexylthiophene) brushes and their potential use as novel anode buffer layers for organic photovoltaics Alonzo, José; Kochemba, W. Michael; Pickel, Deanna L. Nanoscale, Vol. 5, Issue 19 https://doi.org/10.1039/c3nr02226a	journal	January 2013
Capillary waves at liquid-vapor interfaces: A molecular dynamics simulation Sides, Scott W.; Grest, Gary S.; Lacasse, Martin-D. Physical Review E, Vol. 60, Issue 6 https://doi.org/10.1103/PhysRevE.60.6708	journal	December 1999
Significant Vertical Phase Separation in Solvent-Vapor-Annealed Poly(3,4-ethylenedioxythiophene):Poly(styrene sulfonate) Composite Films Leading to Better Conductivity and Work Function for High-Performance Indium Tin Oxide-Free Optoelectronics Yeo, Jun-Seok; Yun, Jin-Mun; Kim, Dong-Yu ACS Applied Materials & Interfaces, Vol. 4, Issue 5 https://doi.org/10.1021/am300231v	journal	April 2012
Controlling the Field-Effect Mobility of Regioregular Polythiophene by Changing the Molecular Weight Kline, R. J.; McGehee, M. D.; Kadnikova, E. N. Advanced Materials, Vol. 15, Issue 18 https://doi.org/10.1002/adma.200305275	journal	September 2003
Multiscale molecular simulations of the nanoscale morphologies of P3HT:PCBM blends for bulk heterojunction organic photovoltaic cells Lee, Cheng-Kuang; Pao, Chun-Wei; Chu, Chih-Wei Energy & Environmental Science, Vol. 4, Issue 10 https://doi.org/10.1039/c1ee01508g	journal	January 2011
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
VORO++ : A three-dimensional Voronoi cell library in C++ Rycroft, Chris H. Chaos: An Interdisciplinary Journal of Nonlinear Science, Vol. 19, Issue 4 https://doi.org/10.1063/1.3215722	journal	December 2009
New insights into the dynamics and morphology of P3HT:PCBM active layers in bulk heterojunctions Carrillo, Jan-Michael Y.; Kumar, Rajeev; Goswami, Monojoy Physical Chemistry Chemical Physics, Vol. 15, Issue 41 https://doi.org/10.1039/c3cp53271b	journal	January 2013
Capillary waves at the liquid-vapor interface and the surface tension of water Ismail, Ahmed E.; Grest, Gary S.; Stevens, Mark J. The Journal of Chemical Physics, Vol. 125, Issue 1 https://doi.org/10.1063/1.2209240	journal	July 2006
Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C ₆₀ and C ₇₀ Bhaskaran-Nair, Kiran; Kowalski, Karol; Moreno, Juana The Journal of Chemical Physics, Vol. 141, Issue 7 https://doi.org/10.1063/1.4891934	journal	August 2014
In Situ Formation of Pyridyl-Functionalized Poly(3-hexylthiophene)s via Quenching of the Grignard Metathesis Polymerization: Toward Ligands for Semiconductor Quantum Dots Kochemba, W. Michael; Pickel, Deanna L.; Sumpter, Bobby G. Chemistry of Materials, Vol. 24, Issue 22 https://doi.org/10.1021/cm302915h	journal	November 2012
Well-defined donor–acceptor rod–coil diblock copolymers based on P3HT containing C60: the morphology and role as a surfactant in bulk-heterojunction solar cells Yang, Changduk; Lee, Jae Kwan; Heeger, Alan J. Journal of Materials Chemistry, Vol. 19, Issue 30 https://doi.org/10.1039/b901732a	journal	January 2009
25th Anniversary Article: A Decade of Organic/Polymeric Photovoltaic Research Dou, Letian; You, Jingbi; Hong, Ziruo Advanced Materials, Vol. 25, Issue 46 https://doi.org/10.1002/adma.201302563	journal	September 2013
Morphological origin for the stratification of P3HT:PCBM blend film studied by neutron reflectometry Keum, Jong Kahk; Browning, James F.; Xiao, Kai Applied Physics Letters, Vol. 103, Issue 22 https://doi.org/10.1063/1.4836035	journal	November 2013
Design Rules for Donors in Bulk-Heterojunction Solar Cells—Towards 10 % Energy-Conversion Efficiency Scharber, M. C.; Mühlbacher, D.; Koppe, M. Advanced Materials, Vol. 18, Issue 6, p. 789-794 https://doi.org/10.1002/adma.200501717	journal	March 2006
Poly(3-hexylthiophene) Molecular Bottlebrushes via Ring-Opening Metathesis Polymerization: Macromolecular Architecture Enhanced Aggregation Ahn, Suk-kyun; Pickel, Deanna L.; Kochemba, W. Michael ACS Macro Letters, Vol. 2, Issue 8 https://doi.org/10.1021/mz4003563	journal	July 2013
Electrode Materials, Thermal Annealing Sequences, and Lateral/Vertical Phase Separation of Polymer Solar Cells from Multiscale Molecular Simulations Lee, Cheng-Kuang; Wodo, Olga; Ganapathysubramanian, Baskar ACS Applied Materials & Interfaces, Vol. 6, Issue 23 https://doi.org/10.1021/am506015r	journal	November 2014
P3HT/PCBM Bulk Heterojunction Organic Photovoltaics: Correlating Efficiency and Morphology Chen, Dian; Nakahara, Atsuhiro; Wei, Dongguang Nano Letters, Vol. 11, Issue 2, p. 561-567 https://doi.org/10.1021/nl103482n	journal	February 2011
Universality of scaled structure functions in quenched systems undergoing phase separation Fratzl, P.; Lebowitz, J. L. Acta Metallurgica, Vol. 37, Issue 12 https://doi.org/10.1016/0001-6160(89)90196-X	journal	December 1989
Development and testing of a general amber force field Wang, Junmei; Wolf, Romain M.; Caldwell, James W. Journal of Computational Chemistry, Vol. 25, Issue 9 https://doi.org/10.1002/jcc.20035	journal	January 2004
Subsurface profile refinement for neutron specular reflectivity (Invited Paper) Ankner, John F.; Majkrzak, Charles F. San Diego '92, SPIE Proceedings https://doi.org/10.1117/12.130637	conference	November 1992
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Vertical phase separation in spin-coated films of a low bandgap polyfluorene/PCBM blend—Effects of specific substrate interaction Björström, Cecilia M.; Nilsson, Svante; Bernasik, Andrzej Applied Surface Science, Vol. 253, Issue 8 https://doi.org/10.1016/j.apsusc.2006.08.024	journal	February 2007
Vapor-liquid interfacial properties of fully flexible Lennard-Jones chains Blas, Felipe J.; MacDowell, Luis G.; de Miguel, Enrique The Journal of Chemical Physics, Vol. 129, Issue 14 https://doi.org/10.1063/1.2989115	journal	October 2008
P3HT:PCBM Bulk-Heterojunctions: Observing Interfacial and Charge Transfer States with Surface Photovoltage Spectroscopy Osterloh, Frank E.; Holmes, Michael A.; Zhao, Jing The Journal of Physical Chemistry C, Vol. 118, Issue 27 https://doi.org/10.1021/jp500226u	journal	June 2014
Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT Musiał, Monika; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 119, Issue 4 https://doi.org/10.1063/1.1584657	journal	July 2003
X-ray and neutron reflectivity for the investigation of polymers Russell, T. P. Materials Science Reports, Vol. 5, Issue 4 https://doi.org/10.1016/S0920-2307(05)80002-7	journal	January 1990
Molecular-weight-dependent mobilities in regioregular poly(3-hexyl-thiophene) diodes Goh, Chiatzun; Kline, R. Joseph; McGehee, Michael D. Applied Physics Letters, Vol. 86, Issue 12 https://doi.org/10.1063/1.1891301	journal	March 2005
Polymer Crystallization of Partially Miscible Polythiophene/Fullerene Mixtures Controls Morphology Kozub, Derek R.; Vakhshouri, Kiarash; Orme, Lisa M. Macromolecules, Vol. 44, Issue 14 https://doi.org/10.1021/ma200855r	journal	July 2011
On the Role of Single Regiodefects and Polydispersity in Regioregular Poly(3-hexylthiophene): Defect Distribution, Synthesis of Defect-Free Chains, and a Simple Model for the Determination of Crystallinity Kohn, Peter; Huettner, Sven; Komber, Hartmut Journal of the American Chemical Society, Vol. 134, Issue 10 https://doi.org/10.1021/ja210871j	journal	March 2012
Electrical Performance of Organic Solar Cells with Additive-Assisted Vertical Phase Separation in the Photoactive Layer Kim, Min; Kim, Joo-Hyun; Choi, Hyun Ho Advanced Energy Materials, Vol. 4, Issue 2 https://doi.org/10.1002/aenm.201300612	journal	October 2013
Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT Musiał, Monika; Kucharski, Stanisław A.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 118, Issue 3 https://doi.org/10.1063/1.1527013	journal	January 2003
The miscibility and depth profile of PCBM in P3HT: thermodynamic information to improve organic photovoltaics Chen, Huipeng; Hegde, Raghavendra; Browning, J. Physical Chemistry Chemical Physics, Vol. 14, Issue 16 https://doi.org/10.1039/c2cp40466d	journal	January 2012
Nanoparticle concentration profile in polymer-based solar cells Kiel, Jonathan W.; Kirby, Brian J.; Majkrzak, Charles F. Soft Matter, Vol. 6, Issue 3, p. 641-646 https://doi.org/10.1039/B920979D	journal	January 2010
Implementing molecular dynamics on hybrid high performance computers – short range forces Brown, W. Michael; Wang, Peng; Plimpton, Steven J. Computer Physics Communications, Vol. 182, Issue 4 https://doi.org/10.1016/j.cpc.2010.12.021	journal	April 2011
Composition and annealing effects in polythiophene/fullerene solar cells Kim, Y.; Choulis, S. A.; Nelson, J. Journal of Materials Science, Vol. 40, Issue 6 https://doi.org/10.1007/s10853-005-0568-0	journal	March 2005
A Simple Method to Prepare Head-to-Tail Coupled, Regioregular Poly(3-alkylthiophenes) Using Grignard Metathesis Loewe, Robert S.; Khersonsky, Sonya M.; McCullough, Richard D. Advanced Materials, Vol. 11, Issue 3 https://doi.org/10.1002/(SICI)1521-4095(199903)11:3<250::AID-ADMA250>3.0.CO;2-J	journal	March 1999
Morphology of polymer-based bulk heterojunction films for organic photovoltaics Ruderer, Matthias A.; Müller-Buschbaum, Peter Soft Matter, Vol. 7, Issue 12 https://doi.org/10.1039/c0sm01502d	journal	January 2011
Can computational approaches aid in untangling the inherent complexity of practical organic photovoltaic systems? Sumpter, Bobby G.; Meunier, Vincent Journal of Polymer Science Part B: Polymer Physics, Vol. 50, Issue 15 https://doi.org/10.1002/polb.23075	journal	April 2012
A Theoretical Study of the Charge Transfer Behavior of the Highly Regioregular Poly-3-hexylthiophene in the Ordered State Lan, Yi-Kang; Huang, Ching-I The Journal of Physical Chemistry B, Vol. 112, Issue 47 https://doi.org/10.1021/jp806967x	journal	November 2008
Surface and interface porosity of polymer/fullerene-derivative thin films revealed by contrast variation of neutron and X-ray reflectivity Liu, Heng-Jui; Jeng, U-Ser; Yamada, Norifumi L. Soft Matter, Vol. 7, Issue 19 https://doi.org/10.1039/c1sm06005h	journal	January 2011
End-group composition of poly(3-hexylthiophene)s prepared by in situ quenching of the grignard metathesis polymerization: Influence of additives and reaction conditions Kochemba, W. Michael; Kilbey, S. Michael; Pickel, Deanna L. Journal of Polymer Science Part A: Polymer Chemistry, Vol. 50, Issue 14 https://doi.org/10.1002/pola.26057	journal	April 2012
Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations Stanton, John F.; Gauss, Jürgen The Journal of Chemical Physics, Vol. 103, Issue 3 https://doi.org/10.1063/1.469817	journal	July 1995
Ternary behavior and systematic nanoscale manipulation of domain structures in P3HT/PCBM/P3HT-b-PEO films Chen, Jihua; Yu, Xiang; Hong, Kunlun Journal of Materials Chemistry, Vol. 22, Issue 26 https://doi.org/10.1039/c2jm31124k	journal	January 2012
Organic semiconductors: A theoretical characterization of the basic parameters governing charge transport Bredas, J. L.; Calbert, J. P.; da Silva Filho, D. A. Proceedings of the National Academy of Sciences, Vol. 99, Issue 9 https://doi.org/10.1073/pnas.092143399	journal	April 2002
Amphiphilic Diblock Copolymer Compatibilizers and Their Effect on the Morphology and Performance of Polythiophene:Fullerene Solar Cells Sivula, K.; Ball, Z. T.; Watanabe, N. Advanced Materials, Vol. 18, Issue 2 https://doi.org/10.1002/adma.200501787	journal	January 2006
Phase-sensitive neutron reflectometry measurements applied in the study of photovoltaic films Kiel, J. W.; Mackay, M. E.; Kirby, B. J. The Journal of Chemical Physics, Vol. 133, Issue 7 https://doi.org/10.1063/1.3471583	journal	August 2010
Molecular Miscibility of Polymer−Fullerene Blends Collins, Brian A.; Gann, Eliot; Guignard, Lewis The Journal of Physical Chemistry Letters, Vol. 1, Issue 21 https://doi.org/10.1021/jz101276h	journal	October 2010
Crystallization mechanism of regioregular poly(3-alkyl thiophene)s Malik, Sudip; Nandi, Arun K. Journal of Polymer Science Part B: Polymer Physics, Vol. 40, Issue 18, p. 2073-2085 https://doi.org/10.1002/polb.10272	journal	August 2002
Morphology control of a polythiophene–fullerene bulk heterojunction for enhancement of the high-temperature stability of solar cell performance by a new donor–acceptor diblock copolymer Lee, Jea Uk; Jung, Jae Woong; Emrick, Todd Nanotechnology, Vol. 21, Issue 10 https://doi.org/10.1088/0957-4484/21/10/105201	journal	February 2010
Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes Bhaskaran-Nair, Kiran; Kowalski, Karol; Jarrell, Mark Chemical Physics Letters, Vol. 641 https://doi.org/10.1016/j.cplett.2015.10.071	journal	November 2015
Surface tension of homologous series of liquids Legrand, D. G.; Gaines, G. L. Journal of Colloid and Interface Science, Vol. 42, Issue 1 https://doi.org/10.1016/0021-9797(73)90022-2	journal	January 1973
Equation of motion coupled cluster method for electron attachment Nooijen, Marcel; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 102, Issue 9 https://doi.org/10.1063/1.468592	journal	March 1995
PS-b-P3HT Copolymers as P3HT/PCBM Interfacial Compatibilizers for High Efficiency Photovoltaics Sun, Zhenzhong; Xiao, Kai; Keum, Jong Kahk Advanced Materials, Vol. 23, Issue 46 https://doi.org/10.1002/adma.201103361	journal	November 2011
On the morphology of polymer-based photovoltaics Liu, Feng; Gu, Yu; Jung, Jae Woong Journal of Polymer Science Part B: Polymer Physics, Vol. 50, Issue 15 https://doi.org/10.1002/polb.23063	journal	March 2012
Interfacial Segregation in Polymer/Fullerene Blend Films for Photovoltaic Devices Germack, David S.; Chan, Calvin K.; Kline, R. Joseph Macromolecules, Vol. 43, Issue 8 https://doi.org/10.1021/ma100027b	journal	April 2010
Structural variability and dynamics of the P3HT/PCBM interface and its effects on the electronic structure and the charge-transfer rates in solar cells Liu, Tao; Cheung, David L.; Troisi, Alessandro Physical Chemistry Chemical Physics, Vol. 13, Issue 48 https://doi.org/10.1039/c1cp23084k	journal	January 2011
Orientation-Dependent Electronic Structures and Optical Properties of the P3HT:PCBM Interface: A First-Principles GW-BSE Study Li, Long-Hua; Kontsevoi, Oleg Y.; Freeman, Arthur J. The Journal of Physical Chemistry C, Vol. 118, Issue 19 https://doi.org/10.1021/jp501295p	journal	May 2014
A New Model for the Morphology of P3HT/PCBM Organic Photovoltaics from Small-Angle Neutron Scattering: Rivers and Streams Yin, Wen; Dadmun, Mark ACS Nano, Vol. 5, Issue 6, p. 4756-4768 https://doi.org/10.1021/nn200744q	journal	May 2011
Influence of Block Copolymer Compatibilizers on the Morphologies of Semiflexible Polymer/Solvent Blends Kipp, Dylan; Ganesan, Venkat The Journal of Physical Chemistry B, Vol. 118, Issue 16 https://doi.org/10.1021/jp501207y	journal	April 2014
Crystallization-Driven Enhancement in Photovoltaic Performance through Block Copolymer Incorporation into P3HT:PCBM Blends Deribew, Dargie; Pavlopoulou, Eleni; Fleury, Guillaume Macromolecules, Vol. 46, Issue 8 https://doi.org/10.1021/ma302128h	journal	April 2013
Molecular Weight Dependence of the Morphology in P3HT:PCBM Solar Cells Liu, Feng; Chen, Dian; Wang, Cheng ACS Applied Materials & Interfaces, Vol. 6, Issue 22 https://doi.org/10.1021/am505283k	journal	October 2014
Substrate-dependent interface composition and charge transport in films for organic photovoltaics Germack, David S.; Chan, Calvin K.; Hamadani, Behrang H. Applied Physics Letters, Vol. 94, Issue 23 https://doi.org/10.1063/1.3149706	journal	June 2009
Density functional theory study of the dipole across the P3HT : PCBM complex: the role of polarization and charge transfer Marchiori, C. F. N.; Koehler, M. Journal of Physics D: Applied Physics, Vol. 47, Issue 21 https://doi.org/10.1088/0022-3727/47/21/215104	journal	May 2014
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules Hehre, W. J.; Ditchfield, R.; Pople, J. A. The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261 https://doi.org/10.1063/1.1677527	journal	March 1972

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

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

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