Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

Pelzer, Kenley M.; Vázquez-Mayagoitia, Álvaro; Ratcliff, Laura E.; Tretiak, Sergei; Bair, Raymond A.; Gray, Stephen K.; Van Voorhis, Troy; Larsen, Ross E.; Darling, Seth B.

doi:10.1039/c6sc04547b

Title: Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

Journal Article · 11 January 2017 · Chemical Science

DOI: https://doi.org/10.1039/c6sc04547b · OSTI ID:1353009

^[1]; Vázquez-Mayagoitia, Álvaro ^[1]; Ratcliff, Laura E. ^[1]; Tretiak, Sergei ^[2]; Bair, Raymond A. ^[3]; Gray, Stephen K. ^[4]; Van Voorhis, Troy ^[5]; Larsen, Ross E. ^[6];

^[4]

Argonne National Lab. (ANL), Lemont, IL (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Chicago, Chicago, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States); Univ. of Chicago, Chicago, IL (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)

Organic photovoltaics (OPVs) are a promising carbon-neutral energy conversion technology, with recent improvements pushing power conversion efficiencies over 10%. A major factor limiting OPV performance is inefficiency of charge transport in organic semiconducting materials (OSCs). Due to strong coupling with lattice degrees of freedom, the charges form polarons, localized quasi-particles comprised of charges dressed with phonons. These polarons can be conceptualized as pseudo-atoms with a greater effective mass than a bare charge. Here we propose that due to this increased mass, polarons can be modeled with Langevin molecular dynamics (LMD), a classical approach with a computational cost much lower than most quantum mechanical methods. Here we present LMD simulations of charge transfer between a pair of fullerene molecules, which commonly serve as electron acceptors in OSCs. We find transfer rates consistent with experimental measurements of charge mobility, suggesting that this method may provide quantitative predictions of efficiency when used to simulate materials on the device scale. Our approach also offers information that is not captured in the overall transfer rate or mobility: in the simulation data, we observe exactly when and why intermolecular transfer events occur. In addition, we demonstrate that these simulations can shed light on the properties of polarons in OSCs. In conclusion, much remains to be learned about these quasi-particles, and there are no widely accepted methods for calculating properties such as effective mass and friction. Lastly, our model offers a promising approach to exploring mass and friction as well as providing insight into the details of polaron transport in OSCs.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC36-08GO28308; AC52-06NA25396; AC02-06CH11357; CHE-1464804

OSTI ID:: 1353009

Alternate ID(s):: OSTI ID: 1340928; OSTI ID: 1352608

Report Number(s):: NREL/JA-2C00-68402; LA-UR-16-22738; CSHCBM

Journal Information:: Chemical Science, Vol. 8, Issue 4; ISSN 2041-6520

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (99)

Theoretical Description of Structural and Electronic Properties of Organic Photovoltaic Materials Zhugayevych, Andriy; Tretiak, Sergei Annual Review of Physical Chemistry, Vol. 66, Issue 1 https://doi.org/10.1146/annurev-physchem-040214-121440	journal	April 2015
A statistical theory for the effect of nonadiabatic transitions on activated processes Straub, John E.; Berne, Bruce J. The Journal of Chemical Physics, Vol. 87, Issue 10 https://doi.org/10.1063/1.453484	journal	November 1987
Nuclear quantum tunnelling and carrier delocalization effects to bridge the gap between hopping and bandlike behaviors in organic semiconductors Jiang, Yuqian; Zhong, Xinxin; Shi, Wen Nanoscale Horizons, Vol. 1, Issue 1 https://doi.org/10.1039/C5NH00054H	journal	January 2016
Electronic Properties of Disordered Organic Semiconductors via QM/MM Simulations Difley, Seth; Wang, Lee-Ping; Yeganeh, Sina Accounts of Chemical Research, Vol. 43, Issue 7 https://doi.org/10.1021/ar900246s	journal	July 2010
Outer-sphere electron transfer in polar solvents Zusman, L. D. Chemical Physics, Vol. 49, Issue 2 https://doi.org/10.1016/0301-0104(80)85267-0	journal	July 1980
Free Carrier Generation in Organic Photovoltaic Bulk Heterojunctions of Conjugated Polymers with Molecular Acceptors: Planar versus Spherical Acceptors Nardes, Alexandre M.; Ferguson, Andrew J.; Wolfer, Pascal ChemPhysChem, Vol. 15, Issue 8 https://doi.org/10.1002/cphc.201301022	journal	March 2014
Dephasing-assisted transport: quantum networks and biomolecules Plenio, M. B.; Huelga, S. F. New Journal of Physics, Vol. 10, Issue 11 https://doi.org/10.1088/1367-2630/10/11/113019	journal	November 2008
Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT Turban, David H. P.; Teobaldi, Gilberto; O'Regan, David D. Physical Review B, Vol. 93, Issue 16 https://doi.org/10.1103/PhysRevB.93.165102	journal	April 2016
The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials Fratini, Simone; Mayou, Didier; Ciuchi, Sergio Advanced Functional Materials, Vol. 26, Issue 14 https://doi.org/10.1002/adfm.201502386	journal	January 2016
Understanding Local and Macroscopic Electron Mobilities in the Fullerene Network of Conjugated Polymer-based Solar Cells: Time-Resolved Microwave Conductivity and Theory Aguirre, Jordan C.; Arntsen, Christopher; Hernandez, Samuel Advanced Functional Materials, Vol. 24, Issue 6 https://doi.org/10.1002/adfm.201301757	journal	September 2013
The dependence of exciton transport efficiency on spatial patterns of correlation within the spectral bath Pelzer, Kenley M.; Fidler, Andrew F.; Griffin, Graham B. New Journal of Physics, Vol. 15, Issue 9 https://doi.org/10.1088/1367-2630/15/9/095019	journal	September 2013
The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics Van Voorhis, Troy; Kowalczyk, Tim; Kaduk, Benjamin Annual Review of Physical Chemistry, Vol. 61, Issue 1 https://doi.org/10.1146/annurev.physchem.012809.103324	journal	March 2010
Temperature-Independent Charge Carrier Photogeneration in P3HT−PCBM Blends with Different Morphology Grzegorczyk, Wojciech J.; Savenije, Tom J.; Dykstra, Tieneke E. The Journal of Physical Chemistry C, Vol. 114, Issue 11 https://doi.org/10.1021/jp9119364	journal	March 2010
Coherent quantum transport in disordered systems: A unified polaron treatment of hopping and band-like transport Lee, Chee Kong; Moix, Jeremy; Cao, Jianshu The Journal of Chemical Physics, Vol. 142, Issue 16 https://doi.org/10.1063/1.4918736	journal	April 2015
Coherent quantum transport in disordered systems: I. The influence of dephasing on the transport properties and absorption spectra on one-dimensional systems Moix, Jeremy M.; Khasin, Michael; Cao, Jianshu New Journal of Physics, Vol. 15, Issue 8 https://doi.org/10.1088/1367-2630/15/8/085010	journal	August 2013
Effect of trans - and cis -isomeric defects on the localization of the charged excitations in π-conjugated organic polymers Nayyar, Iffat H.; Batista, Enrique R.; Tretiak, Sergei Journal of Polymer Science Part B: Polymer Physics, Vol. 51, Issue 12 https://doi.org/10.1002/polb.23291	journal	April 2013
Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors Difley, Seth; Van Voorhis, Troy Journal of Chemical Theory and Computation, Vol. 7, Issue 3 https://doi.org/10.1021/ct100508y	journal	February 2011
Photoinduced electron transfer in mixed-valence compounds: Beyond the golden rule regime Evans, D. G.; Nitzan, A.; Ratner, M. A. The Journal of Chemical Physics, Vol. 108, Issue 15 https://doi.org/10.1063/1.476045	journal	April 1998
Fluorescence depolarization in poly[2-methoxy-5-((2-ethylhexyl)oxy)-1,4-phenylenevinylene]: Sites versus eigenstates hopping Singh, Jaykrishna; Bittner, Eric R.; Beljonne, David The Journal of Chemical Physics, Vol. 131, Issue 19 https://doi.org/10.1063/1.3259549	journal	January 2009
Promising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues de Gier, Hilde D.; Jahani, Fatemeh; Broer, Ria The Journal of Physical Chemistry A, Vol. 120, Issue 27 https://doi.org/10.1021/acs.jpca.5b09279	journal	October 2015
Linear Scaling Constrained Density Functional Theory in CONQUEST Sena, Alex M. P.; Miyazaki, Tsuyoshi; Bowler, David R. Journal of Chemical Theory and Computation, Vol. 7, Issue 4 https://doi.org/10.1021/ct100601n	journal	March 2011
Electron localization and the transition from adiabatic to nonadiabatic charge transport in organic conductors Stafström, Sven Chemical Society Reviews, Vol. 39, Issue 7 https://doi.org/10.1039/b909058b	journal	January 2010
Toward Cost-Effective Solar Energy Use Lewis, N. S. Science, Vol. 315, Issue 5813 https://doi.org/10.1126/science.1137014	journal	February 2007
\mathcal{O}(N) methods in electronic structure calculations Bowler, D. R.; Miyazaki, T. Reports on Progress in Physics, Vol. 75, Issue 3 https://doi.org/10.1088/0034-4885/75/3/036503	journal	February 2012
Dynamics of the dissipative two-state system Leggett, A. J.; Chakravarty, S.; Dorsey, A. T. Reviews of Modern Physics, Vol. 59, Issue 1 https://doi.org/10.1103/RevModPhys.59.1	journal	January 1987
Conjugated Polymer-Based Organic Solar Cells Günes, Serap; Neugebauer, Helmut; Sariciftci, Niyazi Serdar Chemical Reviews, Vol. 107, Issue 4, p. 1324-1338 https://doi.org/10.1021/cr050149z	journal	April 2007
Organic Semiconductors: Past, Present and Future Jacob, Mohan Electronics, Vol. 3, Issue 4 https://doi.org/10.3390/electronics3040594	journal	September 2014
Negative isotope effect for charge transport in acenes and derivatives – a theoretical conclusion Jiang, Yuqian; Peng, Qian; Geng, Hua Physical Chemistry Chemical Physics, Vol. 17, Issue 5 https://doi.org/10.1039/C4CP04826A	journal	January 2015
Charge Density Dependent Nongeminate Recombination in Organic Bulk Heterojunction Solar Cells Rauh, Daniel; Deibel, Carsten; Dyakonov, Vladimir Advanced Functional Materials, Vol. 22, Issue 16 https://doi.org/10.1002/adfm.201103118	journal	May 2012
Spectral analysis of electron transfer kinetics. I. Symmetric reactions Cao, Jianshu; Jung, Younjoon The Journal of Chemical Physics, Vol. 112, Issue 10 https://doi.org/10.1063/1.481027	journal	March 2000
Extracting electron transfer coupling elements from constrained density functional theory Wu, Qin; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 125, Issue 16 https://doi.org/10.1063/1.2360263	journal	October 2006
Photoinduced Charge Carrier Generation and Decay in Sequentially Deposited Polymer/Fullerene Layers: Bulk Heterojunction vs Planar Interface Nardes, Alexandre M.; Ayzner, Alexander L.; Hammond, Scott R. The Journal of Physical Chemistry C, Vol. 116, Issue 13 https://doi.org/10.1021/jp212390p	journal	March 2012
Molecular Modeling and Simulation: An Interdisciplinary Guide Schlick, Tamar Interdisciplinary Applied Mathematics https://doi.org/10.1007/978-0-387-22464-0	book	January 2002
Constrained Density Functional Theory Kaduk, Benjamin; Kowalczyk, Tim; Van Voorhis, Troy Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200148b	journal	November 2011
Electron transfer in three-center chemical systems Zusman, Leonid D.; Beratan, David N. The Journal of Chemical Physics, Vol. 110, Issue 21 https://doi.org/10.1063/1.478976	journal	June 1999
Do charges delocalize over multiple molecules in fullerene derivatives? D'Avino, G.; Olivier, Y.; Muccioli, L. Journal of Materials Chemistry C, Vol. 4, Issue 17 https://doi.org/10.1039/C5TC03283K	journal	January 2016
Dynamics of the Two-State System with Ohmic Dissipation Chakravarty, Sudip; Leggett, Anthony J. Physical Review Letters, Vol. 52, Issue 1 https://doi.org/10.1103/PhysRevLett.52.5	journal	January 1984
Ab initio charge-carrier mobility model for amorphous molecular semiconductors Massé, Andrea; Friederich, Pascal; Symalla, Franz Physical Review B, Vol. 93, Issue 19 https://doi.org/10.1103/PhysRevB.93.195209	journal	May 2016
Organic materials for organic electronic devices Lee, Chil Won; Kim, Oh Young; Lee, Jun Yeob Journal of Industrial and Engineering Chemistry, Vol. 20, Issue 4 https://doi.org/10.1016/j.jiec.2013.09.036	journal	July 2014
Polymer:fullerene solar cells: materials, processing issues, and cell layouts to reach power conversion efficiency over 10%, a review Etxebarria, Ikerne; Ajuria, Jon; Pacios, Roberto Journal of Photonics for Energy, Vol. 5, Issue 1 https://doi.org/10.1117/1.JPE.5.057214	journal	January 2015
Polaron Structure and Transport in Fullerene Materials: Insights from First-Principles Calculations Pelzer, Kenley M.; Chan, Maria K. Y.; Gray, Stephen K. The Journal of Physical Chemistry C, Vol. 118, Issue 38 https://doi.org/10.1021/jp504923x	journal	September 2014
Influence of the solvent on the crystal structure of PCBM and the efficiency of MDMO-PPV:PCBM ‘plastic’ solar cells Rispens, Minze T.; Meetsma, Auke; Rittberger, Roman Chem. Commun., Issue 17 https://doi.org/10.1039/B305988J	journal	January 2003
Conformational Disorder and Ultrafast Exciton Relaxation in PPV-family Conjugated Polymers Dykstra, Tieneke E.; Hennebicq, Emmanuelle; Beljonne, David The Journal of Physical Chemistry B, Vol. 113, Issue 3 https://doi.org/10.1021/jp807249b	journal	January 2009
Charge Transport in Organic Semiconductors Coropceanu, Veaceslav; Cornil, Jérôme; da Silva Filho, Demetrio A. Chemical Reviews, Vol. 107, Issue 4 https://doi.org/10.1021/cr050140x	journal	April 2007
Solution-processable polymeric solar cells: A review on materials, strategies and cell architectures to overcome 10% Etxebarria, Ikerne; Ajuria, Jon; Pacios, Roberto Organic Electronics, Vol. 19 https://doi.org/10.1016/j.orgel.2015.01.014	journal	April 2015
Electron transfer reactions in chemistry. Theory and experiment Marcus, Rudolph A. Reviews of Modern Physics, Vol. 65, Issue 3, p. 599-610 https://doi.org/10.1103/RevModPhys.65.599	journal	July 1993
Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods Ratcliff, Laura E.; Grisanti, Luca; Genovese, Luigi Journal of Chemical Theory and Computation, Vol. 11, Issue 5 https://doi.org/10.1021/acs.jctc.5b00057	journal	April 2015
Electron transfer in a new highly conducting donor-acceptor complex Ferraris, John.; Cowan, D. O.; Walatka, V. Journal of the American Chemical Society, Vol. 95, Issue 3 https://doi.org/10.1021/ja00784a066	journal	February 1973
25th Anniversary Article: Bulk Heterojunction Solar Cells: Understanding the Mechanism of Operation Heeger, Alan J. Advanced Materials, Vol. 26, Issue 1 https://doi.org/10.1002/adma.201304373	journal	December 2013
A unified framework for quantum activated rate processes. II. The nonadiabatic limit Cao, Jianshu; Voth, Gregory A. The Journal of Chemical Physics, Vol. 106, Issue 5 https://doi.org/10.1063/1.474123	journal	February 1997
Status and prospects for ternary organic photovoltaics Lu, Luyao; Kelly, Mary Allison; You, Wei Nature Photonics, Vol. 9, Issue 8 https://doi.org/10.1038/nphoton.2015.128	journal	July 2015
Localization of Electronic Excitations in Conjugated Polymers Studied by DFT Nayyar, Iffat H.; Batista, Enrique R.; Tretiak, Sergei The Journal of Physical Chemistry Letters, Vol. 2, Issue 6 https://doi.org/10.1021/jz101740w	journal	February 2011
Measurement of Charge-Density Dependence of Carrier Mobility in an Organic Semiconductor Blend Shuttle, Christopher G.; Hamilton, Richard; Nelson, Jenny Advanced Functional Materials, Vol. 20, Issue 5 https://doi.org/10.1002/adfm.200901734	journal	March 2010
Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers Nayyar, Iffat H.; Batista, Enrique R.; Tretiak, Sergei Journal of Chemical Theory and Computation, Vol. 9, Issue 2 https://doi.org/10.1021/ct300837d	journal	December 2012
An adiabatic picture for electron transfer in mixed-valence systems1This Letter is dedicated to Professor Kent Wilson.1 Cao, Jianshu Chemical Physics Letters, Vol. 312, Issue 5-6 https://doi.org/10.1016/S0009-2614(99)00840-4	journal	October 1999
Is the direct observation of electronic coherence in electron transfer reactions possible? Lucke, Andreas; Mak, C. H.; Egger, Reingold The Journal of Chemical Physics, Vol. 107, Issue 20 https://doi.org/10.1063/1.475040	journal	November 1997
Fragment approach to constrained density functional theory calculations using Daubechies wavelets Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan The Journal of Chemical Physics, Vol. 142, Issue 23 https://doi.org/10.1063/1.4922378	journal	June 2015
Charge extraction analysis of charge carrier densities in a polythiophene/fullerene solar cell: Analysis of the origin of the device dark current Shuttle, C. G.; Maurano, A.; Hamilton, R. Applied Physics Letters, Vol. 93, Issue 18 https://doi.org/10.1063/1.3006316	journal	November 2008
The transition from nonadiabatic to solvent controlled adiabatic electron transfer: Solvent dynamical effects in the inverted regime Yang, D. Y.; Cukier, R. I. The Journal of Chemical Physics, Vol. 91, Issue 1 https://doi.org/10.1063/1.457514	journal	July 1989
Stripe order at low temperatures in La 2 − x Sr x NiO 4 with 0.289 ≲ x ≲ 0.5 Yoshizawa, H.; Kakeshita, T.; Kajimoto, R. Physical Review B, Vol. 61, Issue 2 https://doi.org/10.1103/PhysRevB.61.R854	journal	January 2000
The future of organic photovoltaics Mazzio, Katherine A.; Luscombe, Christine K. Chemical Society Reviews, Vol. 44, Issue 1 https://doi.org/10.1039/C4CS00227J	journal	January 2015
Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory Wu, Qin; Van Voorhis, Troy The Journal of Physical Chemistry A, Vol. 110, Issue 29 https://doi.org/10.1021/jp061848y	journal	July 2006
The case for organic photovoltaics Darling, Seth B.; You, Fengqi RSC Advances, Vol. 3, Issue 39 https://doi.org/10.1039/c3ra42989j	journal	January 2013
Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers: A Molecular Picture Brédas, Jean-Luc; Beljonne, David; Coropceanu, Veaceslav Chemical Reviews, Vol. 104, Issue 11 https://doi.org/10.1021/cr040084k	journal	November 2004
Environment-assisted quantum transport Rebentrost, Patrick; Mohseni, Masoud; Kassal, Ivan New Journal of Physics, Vol. 11, Issue 3 https://doi.org/10.1088/1367-2630/11/3/033003	journal	March 2009
Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors Rühle, Victor; Lukyanov, Alexander; May, Falk Journal of Chemical Theory and Computation, Vol. 7, Issue 10 https://doi.org/10.1021/ct200388s	journal	August 2011
Dynamical effects in electron transfer reactions Sumi, H.; Marcus, R. A. The Journal of Chemical Physics, Vol. 84, Issue 9 https://doi.org/10.1063/1.449978	journal	May 1986
Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge Localization Cheung, David L.; Troisi, Alessandro The Journal of Physical Chemistry C, Vol. 114, Issue 48 https://doi.org/10.1021/jp1049167	journal	July 2010
Brownian motion in a field of force and the diffusion model of chemical reactions Kramers, H. A. Physica, Vol. 7, Issue 4 https://doi.org/10.1016/S0031-8914(40)90098-2	journal	April 1940
Recent Progress in Nanoscale Morphology Control for High Performance Polymer Solar Cells Li, Ligui; Niu, Wenhan; Zhao, Xiaoli Science of Advanced Materials, Vol. 7, Issue 10 https://doi.org/10.1166/sam.2015.2258	journal	October 2015
Organic Photovoltaic Cells: From Performance Improvement to Manufacturing Processes Youn, Hongseok; Park, Hui Joon; Guo, L. Jay Small, Vol. 11, Issue 19 https://doi.org/10.1002/smll.201402883	journal	January 2015
Charge transport in high mobility molecular semiconductors: classical models and new theories Troisi, Alessandro Chemical Society Reviews, Vol. 40, Issue 5 https://doi.org/10.1039/c0cs00198h	journal	January 2011
Coherent versus incoherent excitation energy transfer in molecular systems Chang, Hung-Tzu; Cheng, Yuan-Chung The Journal of Chemical Physics, Vol. 137, Issue 16 https://doi.org/10.1063/1.4761929	journal	October 2012
25th Anniversary Article: Bulk Heterojunction Solar Cells: Understanding the Mechanism of Operation Heeger, Alan J. Advanced Materials, Vol. 26, Issue 1 https://doi.org/10.1002/adma.201304373	journal	December 2013
Charge Transport in Organic Semiconductors Coropceanu, Veaceslav; Cornil, Jerome; da Silva Filho, Demetrio A. ChemInform, Vol. 38, Issue 29 https://doi.org/10.1002/chin.200729266	journal	July 2007
Organic Photovoltaic Cells: From Performance Improvement to Manufacturing Processes Youn, Hongseok; Park, Hui Joon; Guo, L. Jay Small, Vol. 11, Issue 19 https://doi.org/10.1002/smll.201402883	journal	January 2015
Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods Ratcliff, Laura E.; Grisanti, Luca; Genovese, Luigi Journal of Chemical Theory and Computation, Vol. 11, Issue 5 https://doi.org/10.1021/acs.jctc.5b00057	journal	April 2015
Promising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues de Gier, Hilde D.; Jahani, Fatemeh; Broer, Ria The Journal of Physical Chemistry A, Vol. 120, Issue 27 https://doi.org/10.1021/acs.jpca.5b09279	journal	October 2015
Electronic Properties of Disordered Organic Semiconductors via QM/MM Simulations Difley, Seth; Wang, Lee-Ping; Yeganeh, Sina Accounts of Chemical Research, Vol. 43, Issue 7 https://doi.org/10.1021/ar900246s	journal	July 2010
Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers: A Molecular Picture Brédas, Jean-Luc; Beljonne, David; Coropceanu, Veaceslav Chemical Reviews, Vol. 104, Issue 11 https://doi.org/10.1021/cr040084k	journal	November 2004
Conjugated Polymer-Based Organic Solar Cells Günes, Serap; Neugebauer, Helmut; Sariciftci, Niyazi Serdar Chemical Reviews, Vol. 107, Issue 4, p. 1324-1338 https://doi.org/10.1021/cr050149z	journal	April 2007
Constrained Density Functional Theory Kaduk, Benjamin; Kowalczyk, Tim; Van Voorhis, Troy Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200148b	journal	November 2011
Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors Difley, Seth; Van Voorhis, Troy Journal of Chemical Theory and Computation, Vol. 7, Issue 3 https://doi.org/10.1021/ct100508y	journal	February 2011
Linear Scaling Constrained Density Functional Theory in CONQUEST Sena, Alex M. P.; Miyazaki, Tsuyoshi; Bowler, David R. Journal of Chemical Theory and Computation, Vol. 7, Issue 4 https://doi.org/10.1021/ct100601n	journal	March 2011
Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors Rühle, Victor; Lukyanov, Alexander; May, Falk Journal of Chemical Theory and Computation, Vol. 7, Issue 10 https://doi.org/10.1021/ct200388s	journal	August 2011
Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers Nayyar, Iffat H.; Batista, Enrique R.; Tretiak, Sergei Journal of Chemical Theory and Computation, Vol. 9, Issue 2 https://doi.org/10.1021/ct300837d	journal	December 2012
Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory Wu, Qin; Van Voorhis, Troy The Journal of Physical Chemistry A, Vol. 110, Issue 29 https://doi.org/10.1021/jp061848y	journal	July 2006
Conformational Disorder and Ultrafast Exciton Relaxation in PPV-family Conjugated Polymers Dykstra, Tieneke E.; Hennebicq, Emmanuelle; Beljonne, David The Journal of Physical Chemistry B, Vol. 113, Issue 3 https://doi.org/10.1021/jp807249b	journal	January 2009
Charge transport in high mobility molecular semiconductors: classical models and new theories Troisi, Alessandro Chemical Society Reviews, Vol. 40, Issue 5 https://doi.org/10.1039/c0cs00198h	journal	January 2011
Extracting electron transfer coupling elements from constrained density functional theory Wu, Qin; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 125, Issue 16 https://doi.org/10.1063/1.2360263	journal	October 2006
Fluorescence depolarization in poly[2-methoxy-5-((2-ethylhexyl)oxy)-1,4-phenylenevinylene]: Sites versus eigenstates hopping Singh, Jaykrishna; Bittner, Eric R.; Beljonne, David The Journal of Chemical Physics, Vol. 131, Issue 19 https://doi.org/10.1063/1.3259549	journal	January 2009
Coherent versus incoherent excitation energy transfer in molecular systems Chang, Hung-Tzu; Cheng, Yuan-Chung The Journal of Chemical Physics, Vol. 137, Issue 16 https://doi.org/10.1063/1.4761929	journal	October 2012
Coherent quantum transport in disordered systems: A unified polaron treatment of hopping and band-like transport Lee, Chee Kong; Moix, Jeremy; Cao, Jianshu The Journal of Chemical Physics, Vol. 142, Issue 16 https://doi.org/10.1063/1.4918736	journal	April 2015
Bandlike Motion and Mobility Saturation in Organic Molecular Semiconductors Fratini, S.; Ciuchi, S. Physical Review Letters, Vol. 103, Issue 26 https://doi.org/10.1103/physrevlett.103.266601	journal	December 2009
Charge-Transport Regime of Crystalline Organic Semiconductors: Diffusion Limited by Thermal Off-Diagonal Electronic Disorder Troisi, Alessandro; Orlandi, Giorgio Physical Review Letters, Vol. 96, Issue 8 https://doi.org/10.1103/physrevlett.96.086601	journal	March 2006
Toward Cost-Effective Solar Energy Use Lewis, N. S. Science, Vol. 315, Issue 5813 https://doi.org/10.1126/science.1137014	journal	February 2007
Theoretical Description of Structural and Electronic Properties of Organic Photovoltaic Materials Zhugayevych, Andriy; Tretiak, Sergei Annual Review of Physical Chemistry, Vol. 66, Issue 1 https://doi.org/10.1146/annurev-physchem-040214-121440	journal	April 2015
The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics Van Voorhis, Troy; Kowalczyk, Tim; Kaduk, Benjamin Annual Review of Physical Chemistry, Vol. 61, Issue 1 https://doi.org/10.1146/annurev.physchem.012809.103324	journal	March 2010
Fragment Approach to Constrained Density Functional Theory Calculations using Daubechies Wavelets Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan arXiv https://doi.org/10.48550/arxiv.1503.06229	text	January 2015

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Building Blocks for High‐Efficiency Organic Photovoltaics: Interplay of Molecular, Crystal, and Electronic Properties in Post‐Fullerene ITIC Ensembles Swick, Steven M.; Gebraad, Tim; Jones, Leighton ChemPhysChem, Vol. 20, Issue 20 https://doi.org/10.1002/cphc.201900793	journal	September 2019
Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties Pal, Amrita; Wen, Lai Kai; Jun, Chia Yao Phys. Chem. Chem. Phys., Vol. 19, Issue 41 https://doi.org/10.1039/c7cp05290a	journal	January 2017
Stack the Bowls: Tailoring the Electronic Structure of Corannulene-Integrated Crystalline Materials Rice, Allison M.; Dolgopolova, Ekaterina A.; Yarbrough, Brandon J. Angewandte Chemie, Vol. 130, Issue 35 https://doi.org/10.1002/ange.201806202	journal	July 2018

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