Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Modeling the effects of molecular disorder on the properties of Frenkel excitons in organic molecular semiconductors

Abstract

The Frenkel exciton model offers a convenient framework for simulating electronic excitations in organic conjugated systems that are too large to address with atomistic level electronic structure methods. Parameterization of this model is typically based on analytical expressions that incompletely describe the spatial and temporal correlations that are inherent to many condensed phase molecular systems. In this manuscript, we introduce a general procedure for including these correlations in the Frenkel exciton model, by mapping them directly from all-atom molecular configurations, for instance from classical molecular dynamics. Regardless of system morphology, this mapping automatically captures the spatial and temporal molecular correlations that are otherwise difficult or impossible to represent in terms of low-dimensional correlation functions. We apply this procedure to study the excited state properties of condensed phase materials made up of thiophene oligomers. We demonstrate that Frenkel model parameters can be mapped from a series of single molecule electronic structure calculations, and that for these materials efficient semi-empirical methods are sufficient to accurately reproduce experimental spectral measurements. By analyzing the statistics of model parameters derived from materials with different characteristic morphologies, we highlight failures in some assumptions that are commonly applied when generating model parameters. Finally, by simulating exciton dynamicsmore » on a mapped Frenekel exciton model, we demonstrate the ability to quantify the effect of material morphology on the dynamic properties of excitons.« less

Authors:
 [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Excitonics (CE); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1540247
Alternate Identifier(s):
OSTI ID: 1469046
Grant/Contract Number:  
SC0001088; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 9; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Shi, Liang, and Willard, Adam P. Modeling the effects of molecular disorder on the properties of Frenkel excitons in organic molecular semiconductors. United States: N. p., 2018. Web. doi:10.1063/1.5044553.
Copy to clipboard
Shi, Liang, & Willard, Adam P. Modeling the effects of molecular disorder on the properties of Frenkel excitons in organic molecular semiconductors. United States. https://doi.org/10.1063/1.5044553
Copy to clipboard
Shi, Liang, and Willard, Adam P. Fri . "Modeling the effects of molecular disorder on the properties of Frenkel excitons in organic molecular semiconductors". United States. https://doi.org/10.1063/1.5044553. https://www.osti.gov/servlets/purl/1540247.
Copy to clipboard
@article{osti_1540247,
title = {Modeling the effects of molecular disorder on the properties of Frenkel excitons in organic molecular semiconductors},
author = {Shi, Liang and Willard, Adam P.},
abstractNote = {The Frenkel exciton model offers a convenient framework for simulating electronic excitations in organic conjugated systems that are too large to address with atomistic level electronic structure methods. Parameterization of this model is typically based on analytical expressions that incompletely describe the spatial and temporal correlations that are inherent to many condensed phase molecular systems. In this manuscript, we introduce a general procedure for including these correlations in the Frenkel exciton model, by mapping them directly from all-atom molecular configurations, for instance from classical molecular dynamics. Regardless of system morphology, this mapping automatically captures the spatial and temporal molecular correlations that are otherwise difficult or impossible to represent in terms of low-dimensional correlation functions. We apply this procedure to study the excited state properties of condensed phase materials made up of thiophene oligomers. We demonstrate that Frenkel model parameters can be mapped from a series of single molecule electronic structure calculations, and that for these materials efficient semi-empirical methods are sufficient to accurately reproduce experimental spectral measurements. By analyzing the statistics of model parameters derived from materials with different characteristic morphologies, we highlight failures in some assumptions that are commonly applied when generating model parameters. Finally, by simulating exciton dynamics on a mapped Frenekel exciton model, we demonstrate the ability to quantify the effect of material morphology on the dynamic properties of excitons.},
doi = {10.1063/1.5044553},
journal = {Journal of Chemical Physics},
number = 9,
volume = 149,
place = {United States},
year = {Fri Sep 07 00:00:00 EDT 2018},
month = {Fri Sep 07 00:00:00 EDT 2018}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.5044553
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 13 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Enhancement of Phosphorescence Ability upon Aggregation of Dye Molecules
journal, April 1958

  • McRae, Eion G.; Kasha, Michael
  • The Journal of Chemical Physics, Vol. 28, Issue 4
  • DOI: 10.1063/1.1744225

An Ab Initio Exciton Model Including Charge-Transfer Excited States
journal, July 2017

  • Li, Xin; Parrish, Robert M.; Liu, Fang
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 8
  • DOI: 10.1021/acs.jctc.7b00171

Mesoscale molecular network formation in amorphous organic materials
journal, June 2014

  • Savoie, B. M.; Kohlstedt, K. L.; Jackson, N. E.
  • Proceedings of the National Academy of Sciences, Vol. 111, Issue 28
  • DOI: 10.1073/pnas.1409514111

Molecular-Level Details of Morphology-Dependent Exciton Migration in Poly(3-hexylthiophene) Nanostructures
journal, March 2015

  • Tapping, Patrick C.; Clafton, Scott N.; Schwarz, Kyra N.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 13
  • DOI: 10.1021/acs.jpcc.5b00705

IR and Raman spectra of liquid water: Theory and interpretation
journal, June 2008

  • Auer, B. M.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 128, Issue 22
  • DOI: 10.1063/1.2925258

IR Spectroscopy Evidence for a Substrate-Dependent Organization of Sexithiophene Thin Films Vacuum Evaporated onto SiH/Si and SiO2/Si
journal, April 1995

  • Lang, P.; Hajlaoui, R.; Garnier, F.
  • The Journal of Physical Chemistry, Vol. 99, Issue 15
  • DOI: 10.1021/j100015a036

Exciton transport in organic semiconductors: Förster resonance energy transfer compared with a simple random walk
journal, February 2012

  • Feron, K.; Zhou, X.; Belcher, W. J.
  • Journal of Applied Physics, Vol. 111, Issue 4
  • DOI: 10.1063/1.3687373

Femtosecond Time-Resolved Spectroscopic Studies on Thiophene Oligomers
journal, January 1997

  • Lap, D. V.; Grebner, D.; Rentsch, S.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 2
  • DOI: 10.1021/jp961670n

Spectroscopic properties of photosynthetic reaction centers. 1. Theory
journal, September 1987

  • Warshel, Arieh; Parson, William W.
  • Journal of the American Chemical Society, Vol. 109, Issue 20
  • DOI: 10.1021/ja00254a039

Theoretical Study of Singlet and Triplet Excitation Energies in Oligothiophenes
journal, April 2005

  • Fabiano, E.; Sala, F. Della; Cingolani, R.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 13
  • DOI: 10.1021/jp044974f

Interchain and intrachain exciton transport in conjugated polymers: ultrafast studies of energy migration in aligned MEH-PPV/mesoporous silica composites
journal, January 2001

Computer Simulation of the Excited State Dynamics of Betaine-30 in Acetonitrile
journal, November 1999

  • Lobaugh, John; Rossky, Peter J.
  • The Journal of Physical Chemistry A, Vol. 103, Issue 47
  • DOI: 10.1021/jp991604w

Coherent quantum transport in disordered systems: A unified polaron treatment of hopping and band-like transport
journal, April 2015

  • Lee, Chee Kong; Moix, Jeremy; Cao, Jianshu
  • The Journal of Chemical Physics, Vol. 142, Issue 16
  • DOI: 10.1063/1.4918736

First-principles simulations of exciton diffusion in organic semiconductors
journal, December 2011

Charge Transfer Excitons in Polymer/Fullerene Blends: The Role of Morphology and Polymer Chain Conformation
journal, November 2009

  • Hallermann, Markus; Kriegel, Ilka; Da Como, Enrico
  • Advanced Functional Materials, Vol. 19, Issue 22
  • DOI: 10.1002/adfm.200901398

Photophysical and Electronic Properties of Five PCBM-like C 60 Derivatives: Spectral and Quantum Chemical View
journal, December 2011

  • Wang, Huan; He, Youjun; Li, Yongfang
  • The Journal of Physical Chemistry A, Vol. 116, Issue 1
  • DOI: 10.1021/jp208520v

Optical properties of disordered molecular aggregates: A numerical study
journal, December 1991

  • Fidder, Henk; Knoester, Jasper; Wiersma, Douwe A.
  • The Journal of Chemical Physics, Vol. 95, Issue 11
  • DOI: 10.1063/1.461317

Molecular Engineering of the Band Gap of π-Conjugated Systems: Facing Technological Applications
journal, September 2007

Effects of energy correlations and superexchange on charge transport and exciton formation in amorphous molecular semiconductors: An ab initio study
journal, March 2017

Organic Optoelectronic Materials: Mechanisms and Applications
journal, October 2016

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
journal, February 2014

  • Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E.
  • Accounts of Chemical Research, Vol. 47, Issue 4
  • DOI: 10.1021/ar400263p

Energy Transfer Mechanisms and the Molecular Exciton Model for Molecular Aggregates
journal, September 1963

Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization
journal, August 1972

  • Warshel, A.; Karplus, M.
  • Journal of the American Chemical Society, Vol. 94, Issue 16
  • DOI: 10.1021/ja00771a014

Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework
journal, July 2014

  • Sisto, Aaron; Glowacki, David R.; Martinez, Todd J.
  • Accounts of Chemical Research, Vol. 47, Issue 9
  • DOI: 10.1021/ar500229p

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

Excitonic versus electronic couplings in molecular assemblies: The importance of non-nearest neighbor interactions
journal, January 2009

  • Gierschner, Johannes; Huang, Ya-Shih; Van Averbeke, Bernard
  • The Journal of Chemical Physics, Vol. 130, Issue 4
  • DOI: 10.1063/1.3065267

Effect of thermal annealing on exciton diffusion in a diketopyrrolopyrrole derivative
journal, January 2012

  • Mikhnenko, Oleksandr V.; Lin, Jason; Shu, Ying
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 41
  • DOI: 10.1039/c2cp41359k

The Electronic Couplings in Electron Transfer and Excitation Energy Transfer
journal, April 2009

  • Hsu, Chao-Ping
  • Accounts of Chemical Research, Vol. 42, Issue 4
  • DOI: 10.1021/ar800153f

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
journal, January 2008

  • Chai, Jeng-Da; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 44
  • DOI: 10.1039/b810189b

Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules
journal, September 2014

  • Gajdos, Fruzsina; Valner, Siim; Hoffmann, Felix
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 10
  • DOI: 10.1021/ct500527v

Systematic study of exciton diffusion length in organic semiconductors by six experimental methods
journal, January 2014

  • Lin, Jason D. A.; Mikhnenko, Oleksandr V.; Chen, Jingrun
  • Mater. Horiz., Vol. 1, Issue 2
  • DOI: 10.1039/c3mh00089c

Simulations of singlet exciton diffusion in organic semiconductors: a review
journal, January 2015

  • Bjorgaard, Josiah A.; Köse, Muhammet Erkan
  • RSC Advances, Vol. 5, Issue 11
  • DOI: 10.1039/c4ra12409j

P3HT/PCBM bulk heterojunction solar cells: Relation between morphology and electro-optical characteristics
journal, September 2006

Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
journal, June 1993

  • Darden, Tom; York, Darrin; Pedersen, Lee
  • The Journal of Chemical Physics, Vol. 98, Issue 12
  • DOI: 10.1063/1.464397

H- and J-Aggregate Behavior in Polymeric Semiconductors
journal, April 2014

Molecular Modeling and Simulation of Conjugated Polymer Oligomers:  Ground and Excited State Chain Dynamics of PPV in the Gas Phase
journal, April 2008

  • Sterpone, Fabio; Rossky, Peter J.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 16
  • DOI: 10.1021/jp711848q

A Semi‐Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II
journal, May 1953

  • Pariser, Rudolph; Parr, Robert G.
  • The Journal of Chemical Physics, Vol. 21, Issue 5
  • DOI: 10.1063/1.1699030

Electron interaction in unsaturated hydrocarbons
journal, January 1953

Room temperature triplet state spectroscopy of organic semiconductors
journal, January 2014

  • Reineke, Sebastian; Baldo, Marc A.
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep03797

Absorption Spectra for Disordered Aggregates of Chromophores Using the Exciton Model
journal, July 2017

  • Kocherzhenko, Aleksey A.; Sosa Vazquez, Xochitl A.; Milanese, Joel M.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 8
  • DOI: 10.1021/acs.jctc.7b00477

Electronegativity. I. Orbital Electronegativity of Neutral Atoms
journal, February 1962

  • Hinze, Jurgen.; Jaffe, H. H.
  • Journal of the American Chemical Society, Vol. 84, Issue 4
  • DOI: 10.1021/ja00863a008

A systematic study of polarizability and microscopic third‐order optical nonlinearity in thiophene oligomers
journal, November 1988

  • Zhao, Ming‐Tang; Singh, Bhanu P.; Prasad, Paras N.
  • The Journal of Chemical Physics, Vol. 89, Issue 9
  • DOI: 10.1063/1.455560

Excitons in Conjugated Oligomer Aggregates, Films, and Crystals
journal, May 2006

The Theory of Molecular Excitons
journal, February 1964

Coherent Dynamics of Mixed Frenkel and Charge-Transfer Excitons in Dinaphtho[2,3- b :2′3′- f ]thieno[3,2- b ]-thiophene Thin Films: The Importance of Hole Delocalization
journal, March 2016

  • Fujita, Takatoshi; Atahan-Evrenk, Sule; Sawaya, Nicolas P. D.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 7
  • DOI: 10.1021/acs.jpclett.6b00364

Excitonic coupling in polythiophenes: Comparison of different calculation methods
journal, February 2004

  • Beenken, Wichard J. D.; Pullerits, Tõnu
  • The Journal of Chemical Physics, Vol. 120, Issue 5
  • DOI: 10.1063/1.1636460

Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene
journal, March 2017

Tuning Polymorphism and Orientation in Organic Semiconductor Thin Films via Post-deposition Processing
journal, October 2014

  • Hiszpanski, Anna M.; Baur, Robin M.; Kim, Bumjung
  • Journal of the American Chemical Society, Vol. 136, Issue 44
  • DOI: 10.1021/ja5091035

Tuning the Electronic Properties of Poly(thienothiophene vinylene)s via Alkylsulfanyl and Alkylsulfonyl Substituents
journal, November 2013

  • Schneider, Julia A.; Dadvand, Afshin; Wen, Wen
  • Macromolecules, Vol. 46, Issue 23
  • DOI: 10.1021/ma402018n

Theoretical studies and spectroscopic investigations of ground and excited electronic states of thiophene oligomers
journal, December 1995

Photoluminescence Study of Sexithiophene Thin Films
journal, March 2005

  • Mani, Anahita; Schoonman, Joop; Goossens, Albert
  • The Journal of Physical Chemistry B, Vol. 109, Issue 11
  • DOI: 10.1021/jp045916x

Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge Localization
journal, July 2010

  • Cheung, David L.; Troisi, Alessandro
  • The Journal of Physical Chemistry C, Vol. 114, Issue 48
  • DOI: 10.1021/jp1049167

Simulation of Singlet Exciton Diffusion in Bulk Organic Materials
journal, August 2016

  • Kranz, Julian J.; Elstner, Marcus
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 9
  • DOI: 10.1021/acs.jctc.6b00235

Energy Level Tuning of Non-Fullerene Acceptors in Organic Solar Cells
journal, July 2015

  • Cnops, Kjell; Zango, German; Genoe, Jan
  • Journal of the American Chemical Society, Vol. 137, Issue 28
  • DOI: 10.1021/jacs.5b02808

Modeling of Spatially Correlated Energetic Disorder in Organic Semiconductors
journal, December 2015

  • Kordt, Pascal; Andrienko, Denis
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 1
  • DOI: 10.1021/acs.jctc.5b00764

Organic Solar Cells: Understanding the Role of Förster Resonance Energy Transfer
journal, December 2012

  • Feron, Krishna; Belcher, Warwick; Fell, Christopher
  • International Journal of Molecular Sciences, Vol. 13, Issue 12
  • DOI: 10.3390/ijms131217019

Solvent and Intramolecular Effects on the Absorption Spectrum of Betaine-30
journal, February 2000

  • Lobaugh, John; Rossky, Peter J.
  • The Journal of Physical Chemistry A, Vol. 104, Issue 5
  • DOI: 10.1021/jp993444u

Effect of molecular packing on the exciton diffusion length in organic solar cells
journal, October 2007

  • Rim, Seung-Bum; Fink, Reinhold F.; Schöneboom, Jan C.
  • Applied Physics Letters, Vol. 91, Issue 17
  • DOI: 10.1063/1.2783202

Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport
journal, January 2016

  • Goldey, Matthew B.; Reid, Daniel; de Pablo, Juan
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 46
  • DOI: 10.1039/c6cp04999k

SCFMO calculations of heteroatomic systems with the variable? approximation: I. Heteroatomic molecules containing nitrogen or oxygen atoms
journal, April 1966

  • Nishimoto, Kichisuke; Forster, Leslie S.
  • Theoretica Chimica Acta, Vol. 4, Issue 2
  • DOI: 10.1007/bf01007291

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
journal, April 2003

  • Cossi, Maurizio; Rega, Nadia; Scalmani, Giovanni
  • Journal of Computational Chemistry, Vol. 24, Issue 6
  • DOI: 10.1002/jcc.10189

Electronic coupling calculations with transition charges, dipoles, and quadrupoles derived from electrostatic potential fitting
journal, December 2014

  • Fujimoto, Kazuhiro J.
  • The Journal of Chemical Physics, Vol. 141, Issue 21
  • DOI: 10.1063/1.4902758

Dependence of Exciton Diffusion Length on Crystalline Order in Conjugated Polymers
journal, December 2013

  • Sim, Myungsun; Shin, Jisoo; Shim, Chiyeoung
  • The Journal of Physical Chemistry C, Vol. 118, Issue 2
  • DOI: 10.1021/jp409776s

Theoretical Description of Structural and Electronic Properties of Organic Photovoltaic Materials
journal, April 2015

Transient spectroscopy of Frenkel excitons in α-hexathiophene single crystals
journal, August 2000

Supramolecular organization in ultra-thin films of α-sexithiophene on silicon dioxide
journal, December 2004

  • Loi, Maria Antonietta; da Como, Enrico; Dinelli, Franco
  • Nature Materials, Vol. 4, Issue 1
  • DOI: 10.1038/nmat1279

Exciton migration in a polythiophene: Probing the spatial and energy domain by line-dipole Förster-type energy transfer
journal, March 2005

  • Westenhoff, Sebastian; Daniel, Clément; Friend, Richard H.
  • The Journal of Chemical Physics, Vol. 122, Issue 9
  • DOI: 10.1063/1.1855292

Integrated Modeling Program, Applied Chemical Theory (IMPACT)
journal, January 2005

  • Banks, Jay L.; Beard, Hege S.; Cao, Yixiang
  • Journal of Computational Chemistry, Vol. 26, Issue 16
  • DOI: 10.1002/jcc.20292

Nonadiabatic Mixed Quantum−Classical Dynamic Simulation of π-Stacked Oligophenylenevinylenes
journal, April 2009

  • Sterpone, Fabio; Bedard-Hearn, Michael J.; Rossky, Peter J.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 15
  • DOI: 10.1021/jp901229z

Nonadiabatic Simulations of Exciton Dissociation in Poly- p -phenylenevinylene Oligomers
journal, July 2010

  • Bedard-Hearn, Michael J.; Sterpone, Fabio; Rossky, Peter J.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 29
  • DOI: 10.1021/jp103446z

Accurate Force Field Development for Modeling Conjugated Polymers
journal, October 2012

  • DuBay, Kateri H.; Hall, Michelle Lynn; Hughes, Thomas F.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 11
  • DOI: 10.1021/ct300175w

J-Aggregation in α-Sexithiophene Submonolayer Films on Silicon Dioxide
journal, April 2006

  • Da Como, Enrico; Loi, Maria Antonietta; Murgia, Mauro
  • Journal of the American Chemical Society, Vol. 128, Issue 13
  • DOI: 10.1021/ja056060s

Quantum superpositions in photosynthetic light harvesting: delocalization and entanglement
journal, May 2010

Frenkel exciton model of ultrafast excited state dynamics in AT DNA double helices
journal, August 2007

Excitonic couplings between molecular crystal pairs by a multistate approximation
journal, April 2015

  • Aragó, Juan; Troisi, Alessandro
  • The Journal of Chemical Physics, Vol. 142, Issue 16
  • DOI: 10.1063/1.4919241

Electronic spectra of self-organized oligothiophene films with “standing” and “lying” molecular units
journal, September 1996

Excited-State Self-Trapping and Ground-State Relaxation Dynamics in Poly(3-hexylthiophene) Resolved with Broadband Pump–Dump–Probe Spectroscopy
journal, October 2011

  • Busby, Erik; Carroll, Elizabeth C.; Chinn, Erin M.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 21
  • DOI: 10.1021/jz201168q

Exciton Dynamics in Disordered Poly( p -phenylenevinylene). 1. Ultrafast Interconversion and Dynamical Localization
journal, October 2012

  • Tozer, Oliver Robert; Barford, William
  • The Journal of Physical Chemistry A, Vol. 116, Issue 42
  • DOI: 10.1021/jp307040d

Chromophores in phenylenevinylene-based conjugated polymers: Role of conformational kinks and chemical defects
journal, August 2006

  • Hennebicq, Emmanuelle; Deleener, Caroline; Brédas, Jean-Luc
  • The Journal of Chemical Physics, Vol. 125, Issue 5
  • DOI: 10.1063/1.2221310

Two-Dimensional Electronic Spectroscopy of Molecular Excitons
journal, September 2009

  • Milota, Franz; Sperling, Jaroslaw; Nemeth, Alexandra
  • Accounts of Chemical Research, Vol. 42, Issue 9
  • DOI: 10.1021/ar800282e

Improved Prediction of Properties of π-Conjugated Oligomers with Range-Separated Hybrid Density Functionals
journal, July 2011

  • Salzner, Ulrike; Aydin, Aykut
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 8
  • DOI: 10.1021/ct2003447

Analysis of Electronic Transitions as the Difference of Electron Attachment and Detachment Densities
journal, September 1995

  • Head-Gordon, Martin; Grana, Ana M.; Maurice, David
  • The Journal of Physical Chemistry, Vol. 99, Issue 39
  • DOI: 10.1021/j100039a012

Models of Anderson Localization
journal, March 1994

Zwischenmolekulare Energiewanderung und Fluoreszenz
journal, January 1948

Toward a systematic molecular orbital theory for excited states
journal, January 1992

  • Foresman, James B.; Head-Gordon, Martin; Pople, John A.
  • The Journal of Physical Chemistry, Vol. 96, Issue 1
  • DOI: 10.1021/j100180a030

Simultaneous enhancement of charge transport and exciton diffusion in single-crystal-like organic semiconductors
journal, March 2012

  • Yang, Jianbing; Zhu, Feng; Yu, Bo
  • Applied Physics Letters, Vol. 100, Issue 10
  • DOI: 10.1063/1.3692106

Tuning Crystal Ordering, Electronic Structure, and Morphology in Organic Semiconductors: Tetrathiafulvalenes as a Model Case
journal, October 2015

  • Pfattner, Raphael; Bromley, Stefan T.; Rovira, Concepció
  • Advanced Functional Materials, Vol. 26, Issue 14
  • DOI: 10.1002/adfm.201502446

Molecular Semiconductors in Organic Photovoltaic Cells
journal, November 2010

  • Hains, Alexander W.; Liang, Ziqi; Woodhouse, Michael A.
  • Chemical Reviews, Vol. 110, Issue 11
  • DOI: 10.1021/cr9002984

Organic Semiconductors and their Applications in Photovoltaic Devices
journal, January 2012

An insight into non-emissive excited states in conjugated polymers
journal, September 2015

  • Hu, Zhongjian; Willard, Adam P.; Ono, Robert J.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9246

Entropy and Disorder Enable Charge Separation in Organic Solar Cells
journal, October 2016

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

Ultrafast Exciton Population, Relaxation, and Decay Dynamics in Thin Oligothiophene Films
journal, November 2012

Electronic Excitation Transfer in the LH2 Complex of Rhodobacter sphaeroides
journal, January 1996

  • Jimenez, Ralph; Dikshit, Srivatsan N.; Bradforth, Stephen E.
  • The Journal of Physical Chemistry, Vol. 100, Issue 16
  • DOI: 10.1021/jp953074j

Dynamics of the Excitonic Coupling in Organic Crystals
journal, January 2015

Ab Initio Molecular Orbital Calculations of Electronic Couplings in the LH2 Bacterial Light-Harvesting Complex of Rps. Acidophila
journal, April 1999

  • Scholes, Gregory D.; Gould, Ian R.; Cogdell, Richard J.
  • The Journal of Physical Chemistry B, Vol. 103, Issue 13
  • DOI: 10.1021/jp9839753

Excitonic Energy Migration in Conjugated Polymers: The Critical Role of Interchain Morphology
journal, October 2014

  • Hu, Zhongjian; Adachi, Takuji; Haws, Ryan
  • Journal of the American Chemical Society, Vol. 136, Issue 45
  • DOI: 10.1021/ja508112k

Efficient, Ordered Bulk Heterojunction Nanocrystalline Solar Cells by Annealing of Ultrathin Squaraine Thin Films
journal, September 2010

  • Wei, Guodan; Lunt, Richard R.; Sun, Kai
  • Nano Letters, Vol. 10, Issue 9, p. 3555-3559
  • DOI: 10.1021/nl1018194

Molecular dynamics---Scalable algorithms for molecular dynamics simulations on commodity clusters
conference, January 2006

  • Bowers, Kevin J.; Sacerdoti, Federico D.; Salmon, John K.
  • Proceedings of the 2006 ACM/IEEE conference on Supercomputing - SC '06
  • DOI: 10.1145/1188455.1188544

Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
journal, November 2014

  • Morrison, Adrian F.; You, Zhi-Qiang; Herbert, John M.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 12
  • DOI: 10.1021/ct500765m

0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/ GW formalisms for 80 Real-Life Compounds
journal, October 2015

  • Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 11
  • DOI: 10.1021/acs.jctc.5b00619

Exciton diffusion lengths of organic semiconductor thin films measured by spectrally resolved photoluminescence quenching
journal, March 2009

  • Lunt, Richard R.; Giebink, Noel C.; Belak, Anna A.
  • Journal of Applied Physics, Vol. 105, Issue 5
  • DOI: 10.1063/1.3079797

Electronic structure of conducting organic polymers: insights from time-dependent density functional theory: Electronic structure of conducting organic polymers
journal, July 2014

  • Salzner, Ulrike
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 6
  • DOI: 10.1002/wcms.1194

Thermotropic Phase Transition of Benzodithiophene Copolymer Thin Films and Its Impact on Electrical and Photovoltaic Characteristics
journal, February 2015

  • Ko, Sangwon; Kim, Do Hwan; Ayzner, Alexander L.
  • Chemistry of Materials, Vol. 27, Issue 4
  • DOI: 10.1021/cm503773j

Role of Polymorphism and Thin-Film Morphology in Organic Semiconductors Processed by Solution Shearing
journal, February 2018

A smooth particle mesh Ewald method
journal, November 1995

  • Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 103, Issue 19
  • DOI: 10.1063/1.470117

Constant pressure molecular dynamics algorithms
journal, September 1994

  • Martyna, Glenn J.; Tobias, Douglas J.; Klein, Michael L.
  • The Journal of Chemical Physics, Vol. 101, Issue 5
  • DOI: 10.1063/1.467468

Exciton Dynamics in Disordered Poly( p -phenylenevinylene). 2. Exciton Diffusion
journal, October 2012

  • Barford, William; Bittner, Eric R.; Ward, Alec
  • The Journal of Physical Chemistry A, Vol. 116, Issue 42
  • DOI: 10.1021/jp307041n

Effective tight-binding models for excitons in branched conjugated molecules
journal, August 2013

  • Li, Hao; Malinin, Sergey V.; Tretiak, Sergei
  • The Journal of Chemical Physics, Vol. 139, Issue 6
  • DOI: 10.1063/1.4818156

A Semi‐Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.
journal, March 1953

  • Pariser, Rudolph; Parr, Robert G.
  • The Journal of Chemical Physics, Vol. 21, Issue 3
  • DOI: 10.1063/1.1698929

Bulk Heterojunction Solar Cells: Morphology and Performance Relationships
journal, May 2014

  • Huang, Ye; Kramer, Edward J.; Heeger, Alan J.
  • Chemical Reviews, Vol. 114, Issue 14
  • DOI: 10.1021/cr400353v

Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory
journal, February 2014

  • Sun, Haitao; Autschbach, Jochen
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 3
  • DOI: 10.1021/ct4009975

The theory of molecular excitons [Теория молекулярных экситонов]
journal, January 1964

Excitons in Conjugated Oligomer Aggregates, Films, and Crystals
journal, December 2006

A molecular dynamics method for simulations in the canonical ensemble
journal, January 2002

Entropy and disorder enable charge separation in organic solar cells
text, January 2016

    Sort by:
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: