skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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 P3HTmore » 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.« less

Authors:
 [1];  [2];  [1];  [3];  [4];  [1];  [5];  [5];  [1];  [6]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences and Computer Science and Mathematics Division
  2. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Energy Science and Engineering
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source
  5. Lousiana State Univ., Baton Rouge, LA (United States). Center for Computation and Technology and Cain Dept. of Chemical Engineering
  6. 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
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1286951
Grant/Contract Number:  
AC05-00OR22725; SC0012432
Resource Type:
Accepted Manuscript
Journal Name:
ACS Nano
Additional Journal Information:
Journal Volume: 10; Journal Issue: 7; Journal ID: ISSN 1936-0851
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; bulk heterojunction; coupled-cluster methods; donor/acceptor interface; molecular dynamics simulations; neutron reflectometry; organic photovoltaics; petascale simulations

Citation Formats

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., and Kilbey, S. Michael. Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions. United States: N. p., 2016. Web. https://doi.org/10.1021/acsnano.6b03009.
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. Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions. United States. https://doi.org/10.1021/acsnano.6b03009
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., and Kilbey, S. Michael. Tue . "Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions". United States. https://doi.org/10.1021/acsnano.6b03009. https://www.osti.gov/servlets/purl/1286951.
@article{osti_1286951,
title = {Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions},
author = {Carrillo, Jan-Michael Y. and Seibers, Zach and Kumar, Rajeev and Matheson, Michael A. and Ankner, John F. and Goswami, Monojoy and Bhaskaran-Nair, Kiran and Shelton, William A. and Sumpter, Bobby G. and Kilbey, S. Michael},
abstractNote = {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.},
doi = {10.1021/acsnano.6b03009},
journal = {ACS Nano},
number = 7,
volume = 10,
place = {United States},
year = {2016},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Advances in Leadership Computing [Guest editors' introduction]
journal, September 2014

  • Hack, James J.; Papka, Michael E.
  • Computing in Science & Engineering, Vol. 16, Issue 5
  • DOI: 10.1109/MCSE.2014.97

Bulk Heterojunction Photovoltaic Active Layers via Bilayer Interdiffusion
journal, May 2011

  • Chen, Dian; Liu, Feng; Wang, Cheng
  • Nano Letters, Vol. 11, Issue 5
  • DOI: 10.1021/nl200552r

Enhancement of power conversion efficiency and long-term stability of P3HT/PCBM solar cells using C60 derivatives with thiophene units as surfactants
journal, February 2012


Depletion of PCBM at the Cathode Interface in P3HT/PCBM Thin Films as Quantified via Neutron Reflectivity Measurements
journal, June 2010

  • Parnell, Andrew J.; Dunbar, Alan D. F.; Pearson, Andrew J.
  • Advanced Materials, Vol. 22, Issue 22
  • DOI: 10.1002/adma.200903971

Crystallization-Induced 10-nm Structure Formation in P3HT/PCBM Blends
journal, April 2013

  • Kohn, Peter; Rong, Zhuxia; Scherer, Kai H.
  • Macromolecules, Vol. 46, Issue 10
  • DOI: 10.1021/ma400403c

Scattering by an Inhomogeneous Solid. II. The Correlation Function and Its Application
journal, June 1957

  • Debye, P.; Anderson, H. R.; Brumberger, H.
  • Journal of Applied Physics, Vol. 28, Issue 6
  • DOI: 10.1063/1.1722830

Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations
journal, December 2015

  • Bhaskaran-Nair, Kiran; Valiev, Marat; Deng, S. H. M.
  • The Journal of Chemical Physics, Vol. 143, Issue 22
  • DOI: 10.1063/1.4936252

Miscibility, Crystallinity, and Phase Development in P3HT/PCBM Solar Cells: Toward an Enlightened Understanding of Device Morphology and Stability
journal, November 2011

  • Collins, Brian A.; Tumbleston, John R.; Ade, Harald
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 24
  • DOI: 10.1021/jz2014902

Modelling of P3HT:PCBM interface using coarse-grained forcefield derived from accurate atomistic forcefield
journal, January 2014

  • To, T. T.; Adams, S.
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 10
  • DOI: 10.1039/c3cp54308k

Assembly and organization of poly(3-hexylthiophene) brushes and their potential use as novel anode buffer layers for organic photovoltaics
journal, January 2013

  • Alonzo, José; Kochemba, W. Michael; Pickel, Deanna L.
  • Nanoscale, Vol. 5, Issue 19
  • DOI: 10.1039/c3nr02226a

Capillary waves at liquid-vapor interfaces: A molecular dynamics simulation
journal, December 1999


Controlling the Field-Effect Mobility of Regioregular Polythiophene by Changing the Molecular Weight
journal, September 2003

  • Kline, R. J.; McGehee, M. D.; Kadnikova, E. N.
  • Advanced Materials, Vol. 15, Issue 18
  • DOI: 10.1002/adma.200305275

Multiscale molecular simulations of the nanoscale morphologies of P3HT:PCBM blends for bulk heterojunction organic photovoltaic cells
journal, January 2011

  • Lee, Cheng-Kuang; Pao, Chun-Wei; Chu, Chih-Wei
  • Energy & Environmental Science, Vol. 4, Issue 10
  • DOI: 10.1039/c1ee01508g

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


VORO++ : A three-dimensional Voronoi cell library in C++
journal, December 2009

  • Rycroft, Chris H.
  • Chaos: An Interdisciplinary Journal of Nonlinear Science, Vol. 19, Issue 4
  • DOI: 10.1063/1.3215722

New insights into the dynamics and morphology of P3HT:PCBM active layers in bulk heterojunctions
journal, January 2013

  • Carrillo, Jan-Michael Y.; Kumar, Rajeev; Goswami, Monojoy
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 41
  • DOI: 10.1039/c3cp53271b

Capillary waves at the liquid-vapor interface and the surface tension of water
journal, July 2006

  • Ismail, Ahmed E.; Grest, Gary S.; Stevens, Mark J.
  • The Journal of Chemical Physics, Vol. 125, Issue 1
  • DOI: 10.1063/1.2209240

Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C 60 and C 70
journal, August 2014

  • Bhaskaran-Nair, Kiran; Kowalski, Karol; Moreno, Juana
  • The Journal of Chemical Physics, Vol. 141, Issue 7
  • DOI: 10.1063/1.4891934

In Situ Formation of Pyridyl-Functionalized Poly(3-hexylthiophene)s via Quenching of the Grignard Metathesis Polymerization: Toward Ligands for Semiconductor Quantum Dots
journal, November 2012

  • Kochemba, W. Michael; Pickel, Deanna L.; Sumpter, Bobby G.
  • Chemistry of Materials, Vol. 24, Issue 22
  • DOI: 10.1021/cm302915h

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
journal, January 2009

  • Yang, Changduk; Lee, Jae Kwan; Heeger, Alan J.
  • Journal of Materials Chemistry, Vol. 19, Issue 30
  • DOI: 10.1039/b901732a

25th Anniversary Article: A Decade of Organic/Polymeric Photovoltaic Research
journal, September 2013


Morphological origin for the stratification of P3HT:PCBM blend film studied by neutron reflectometry
journal, November 2013

  • Keum, Jong Kahk; Browning, James F.; Xiao, Kai
  • Applied Physics Letters, Vol. 103, Issue 22
  • DOI: 10.1063/1.4836035

Design Rules for Donors in Bulk-Heterojunction Solar Cells—Towards 10 % Energy-Conversion Efficiency
journal, March 2006

  • Scharber, M. C.; Mühlbacher, D.; Koppe, M.
  • Advanced Materials, Vol. 18, Issue 6, p. 789-794
  • DOI: 10.1002/adma.200501717

Poly(3-hexylthiophene) Molecular Bottlebrushes via Ring-Opening Metathesis Polymerization: Macromolecular Architecture Enhanced Aggregation
journal, July 2013

  • Ahn, Suk-kyun; Pickel, Deanna L.; Kochemba, W. Michael
  • ACS Macro Letters, Vol. 2, Issue 8
  • DOI: 10.1021/mz4003563

Electrode Materials, Thermal Annealing Sequences, and Lateral/Vertical Phase Separation of Polymer Solar Cells from Multiscale Molecular Simulations
journal, November 2014

  • Lee, Cheng-Kuang; Wodo, Olga; Ganapathysubramanian, Baskar
  • ACS Applied Materials & Interfaces, Vol. 6, Issue 23
  • DOI: 10.1021/am506015r

P3HT/PCBM Bulk Heterojunction Organic Photovoltaics: Correlating Efficiency and Morphology
journal, February 2011

  • Chen, Dian; Nakahara, Atsuhiro; Wei, Dongguang
  • Nano Letters, Vol. 11, Issue 2, p. 561-567
  • DOI: 10.1021/nl103482n

Universality of scaled structure functions in quenched systems undergoing phase separation
journal, December 1989


Development and testing of a general amber force field
journal, January 2004

  • Wang, Junmei; Wolf, Romain M.; Caldwell, James W.
  • Journal of Computational Chemistry, Vol. 25, Issue 9
  • DOI: 10.1002/jcc.20035

Subsurface profile refinement for neutron specular reflectivity (Invited Paper)
conference, November 1992

  • Ankner, John F.; Majkrzak, Charles F.
  • San Diego '92, SPIE Proceedings
  • DOI: 10.1117/12.130637

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

Vertical phase separation in spin-coated films of a low bandgap polyfluorene/PCBM blend—Effects of specific substrate interaction
journal, February 2007


Vapor-liquid interfacial properties of fully flexible Lennard-Jones chains
journal, October 2008

  • Blas, Felipe J.; MacDowell, Luis G.; de Miguel, Enrique
  • The Journal of Chemical Physics, Vol. 129, Issue 14
  • DOI: 10.1063/1.2989115

P3HT:PCBM Bulk-Heterojunctions: Observing Interfacial and Charge Transfer States with Surface Photovoltage Spectroscopy
journal, June 2014

  • Osterloh, Frank E.; Holmes, Michael A.; Zhao, Jing
  • The Journal of Physical Chemistry C, Vol. 118, Issue 27
  • DOI: 10.1021/jp500226u

Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT
journal, July 2003

  • Musiał, Monika; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 119, Issue 4
  • DOI: 10.1063/1.1584657

X-ray and neutron reflectivity for the investigation of polymers
journal, January 1990


Molecular-weight-dependent mobilities in regioregular poly(3-hexyl-thiophene) diodes
journal, March 2005

  • Goh, Chiatzun; Kline, R. Joseph; McGehee, Michael D.
  • Applied Physics Letters, Vol. 86, Issue 12
  • DOI: 10.1063/1.1891301

Polymer Crystallization of Partially Miscible Polythiophene/Fullerene Mixtures Controls Morphology
journal, July 2011

  • Kozub, Derek R.; Vakhshouri, Kiarash; Orme, Lisa M.
  • Macromolecules, Vol. 44, Issue 14
  • DOI: 10.1021/ma200855r

Electrical Performance of Organic Solar Cells with Additive-Assisted Vertical Phase Separation in the Photoactive Layer
journal, October 2013

  • Kim, Min; Kim, Joo-Hyun; Choi, Hyun Ho
  • Advanced Energy Materials, Vol. 4, Issue 2
  • DOI: 10.1002/aenm.201300612

Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT
journal, January 2003

  • Musiał, Monika; Kucharski, Stanisław A.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 118, Issue 3
  • DOI: 10.1063/1.1527013

The miscibility and depth profile of PCBM in P3HT: thermodynamic information to improve organic photovoltaics
journal, January 2012

  • Chen, Huipeng; Hegde, Raghavendra; Browning, J.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 16
  • DOI: 10.1039/c2cp40466d

Nanoparticle concentration profile in polymer-based solar cells
journal, January 2010

  • Kiel, Jonathan W.; Kirby, Brian J.; Majkrzak, Charles F.
  • Soft Matter, Vol. 6, Issue 3, p. 641-646
  • DOI: 10.1039/B920979D

Implementing molecular dynamics on hybrid high performance computers – short range forces
journal, April 2011

  • Brown, W. Michael; Wang, Peng; Plimpton, Steven J.
  • Computer Physics Communications, Vol. 182, Issue 4
  • DOI: 10.1016/j.cpc.2010.12.021

Composition and annealing effects in polythiophene/fullerene solar cells
journal, March 2005


A Simple Method to Prepare Head-to-Tail Coupled, Regioregular Poly(3-alkylthiophenes) Using Grignard Metathesis
journal, March 1999


Morphology of polymer-based bulk heterojunction films for organic photovoltaics
journal, January 2011

  • Ruderer, Matthias A.; Müller-Buschbaum, Peter
  • Soft Matter, Vol. 7, Issue 12
  • DOI: 10.1039/c0sm01502d

Can computational approaches aid in untangling the inherent complexity of practical organic photovoltaic systems?
journal, April 2012

  • Sumpter, Bobby G.; Meunier, Vincent
  • Journal of Polymer Science Part B: Polymer Physics, Vol. 50, Issue 15
  • DOI: 10.1002/polb.23075

A Theoretical Study of the Charge Transfer Behavior of the Highly Regioregular Poly-3-hexylthiophene in the Ordered State
journal, November 2008

  • Lan, Yi-Kang; Huang, Ching-I
  • The Journal of Physical Chemistry B, Vol. 112, Issue 47
  • DOI: 10.1021/jp806967x

Surface and interface porosity of polymer/fullerene-derivative thin films revealed by contrast variation of neutron and X-ray reflectivity
journal, January 2011

  • Liu, Heng-Jui; Jeng, U-Ser; Yamada, Norifumi L.
  • Soft Matter, Vol. 7, Issue 19
  • DOI: 10.1039/c1sm06005h

End-group composition of poly(3-hexylthiophene)s prepared by in situ quenching of the grignard metathesis polymerization: Influence of additives and reaction conditions
journal, April 2012

  • Kochemba, W. Michael; Kilbey, S. Michael; Pickel, Deanna L.
  • Journal of Polymer Science Part A: Polymer Chemistry, Vol. 50, Issue 14
  • DOI: 10.1002/pola.26057

Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations
journal, July 1995

  • Stanton, John F.; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 103, Issue 3
  • DOI: 10.1063/1.469817

Ternary behavior and systematic nanoscale manipulation of domain structures in P3HT/PCBM/P3HT-b-PEO films
journal, January 2012

  • Chen, Jihua; Yu, Xiang; Hong, Kunlun
  • Journal of Materials Chemistry, Vol. 22, Issue 26
  • DOI: 10.1039/c2jm31124k

Organic semiconductors: A theoretical characterization of the basic parameters governing charge transport
journal, April 2002

  • Bredas, J. L.; Calbert, J. P.; da Silva Filho, D. A.
  • Proceedings of the National Academy of Sciences, Vol. 99, Issue 9
  • DOI: 10.1073/pnas.092143399

Amphiphilic Diblock Copolymer Compatibilizers and Their Effect on the Morphology and Performance of Polythiophene:Fullerene Solar Cells
journal, January 2006


Phase-sensitive neutron reflectometry measurements applied in the study of photovoltaic films
journal, August 2010

  • Kiel, J. W.; Mackay, M. E.; Kirby, B. J.
  • The Journal of Chemical Physics, Vol. 133, Issue 7
  • DOI: 10.1063/1.3471583

Molecular Miscibility of Polymer−Fullerene Blends
journal, October 2010

  • Collins, Brian A.; Gann, Eliot; Guignard, Lewis
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 21
  • DOI: 10.1021/jz101276h

Crystallization mechanism of regioregular poly(3-alkyl thiophene)s
journal, August 2002

  • Malik, Sudip; Nandi, Arun K.
  • Journal of Polymer Science Part B: Polymer Physics, Vol. 40, Issue 18, p. 2073-2085
  • DOI: 10.1002/polb.10272

Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes
journal, November 2015


Surface tension of homologous series of liquids
journal, January 1973


Equation of motion coupled cluster method for electron attachment
journal, March 1995

  • Nooijen, Marcel; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 102, Issue 9
  • DOI: 10.1063/1.468592

PS-b-P3HT Copolymers as P3HT/PCBM Interfacial Compatibilizers for High Efficiency Photovoltaics
journal, November 2011

  • Sun, Zhenzhong; Xiao, Kai; Keum, Jong Kahk
  • Advanced Materials, Vol. 23, Issue 46
  • DOI: 10.1002/adma.201103361

On the morphology of polymer-based photovoltaics
journal, March 2012

  • Liu, Feng; Gu, Yu; Jung, Jae Woong
  • Journal of Polymer Science Part B: Polymer Physics, Vol. 50, Issue 15
  • DOI: 10.1002/polb.23063

Interfacial Segregation in Polymer/Fullerene Blend Films for Photovoltaic Devices
journal, April 2010

  • Germack, David S.; Chan, Calvin K.; Kline, R. Joseph
  • Macromolecules, Vol. 43, Issue 8
  • DOI: 10.1021/ma100027b

Structural variability and dynamics of the P3HT/PCBM interface and its effects on the electronic structure and the charge-transfer rates in solar cells
journal, January 2011

  • Liu, Tao; Cheung, David L.; Troisi, Alessandro
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 48
  • DOI: 10.1039/c1cp23084k

Orientation-Dependent Electronic Structures and Optical Properties of the P3HT:PCBM Interface: A First-Principles GW-BSE Study
journal, May 2014

  • Li, Long-Hua; Kontsevoi, Oleg Y.; Freeman, Arthur J.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 19
  • DOI: 10.1021/jp501295p

Influence of Block Copolymer Compatibilizers on the Morphologies of Semiflexible Polymer/Solvent Blends
journal, April 2014

  • Kipp, Dylan; Ganesan, Venkat
  • The Journal of Physical Chemistry B, Vol. 118, Issue 16
  • DOI: 10.1021/jp501207y

Crystallization-Driven Enhancement in Photovoltaic Performance through Block Copolymer Incorporation into P3HT:PCBM Blends
journal, April 2013

  • Deribew, Dargie; Pavlopoulou, Eleni; Fleury, Guillaume
  • Macromolecules, Vol. 46, Issue 8
  • DOI: 10.1021/ma302128h

Molecular Weight Dependence of the Morphology in P3HT:PCBM Solar Cells
journal, October 2014

  • Liu, Feng; Chen, Dian; Wang, Cheng
  • ACS Applied Materials & Interfaces, Vol. 6, Issue 22
  • DOI: 10.1021/am505283k

Substrate-dependent interface composition and charge transport in films for organic photovoltaics
journal, June 2009

  • Germack, David S.; Chan, Calvin K.; Hamadani, Behrang H.
  • Applied Physics Letters, Vol. 94, Issue 23
  • DOI: 10.1063/1.3149706

Density functional theory study of the dipole across the P3HT : PCBM complex: the role of polarization and charge transfer
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
journal, March 1972

  • Hehre, W. J.; Ditchfield, R.; Pople, J. A.
  • The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261
  • DOI: 10.1063/1.1677527

    Works referencing / citing this record:

    Miscibility-Function Relations in Organic Solar Cells: Significance of Optimal Miscibility in Relation to Percolation
    journal, January 2018

    • Ye, Long; Collins, Brian A.; Jiao, Xuechen
    • Advanced Energy Materials, Vol. 8, Issue 28
    • DOI: 10.1002/aenm.201703058

    Effect of polydispersity on the bulk‐heterojunction morphology of P3HT:PCBM solar cells
    journal, June 2019

    • Munshi, Joydeep; Ghumman, Umar Farooq; Iyer, Akshay
    • Journal of Polymer Science Part B: Polymer Physics, Vol. 57, Issue 14
    • DOI: 10.1002/polb.24854

    Atomistic simulations of bulk heterojunctions to evaluate the structural and packing properties of new predicted donors in OPVs
    journal, January 2019

    • Marmolejo-Valencia, Andrés F.; Mata-Pinzón, Zaahel; Dominguez, Laura
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 36
    • DOI: 10.1039/c9cp04041b

    Simulations of absorption spectra of conjugated oligomers: role of planar conformation and aggregation in condensed phase
    journal, November 2017