Band-like Charge Photogeneration at a Crystalline Organic Donor/Acceptor Interface

Fusella, Michael A.; Brigeman, Alyssa N.; Welborn, Matthew; Purdum, Geoffrey E.; Yan, Yixin; Schaller, Richard D.; Lin, YunHui L.; Loo, Yueh-Lin; Voorhis, Troy Van; Giebink, Noel C.; Rand, Barry P.

doi:10.1002/aenm.201701494

Band-like Charge Photogeneration at a Crystalline Organic Donor/Acceptor Interface

Journal Article · Fri Dec 08 00:00:00 EST 2017 · Advanced Energy Materials

DOI:https://doi.org/10.1002/aenm.201701494· OSTI ID:1470430

Fusella, Michael A. ^[1]; Brigeman, Alyssa N. ^[1]; Welborn, Matthew ^[2]; Purdum, Geoffrey E. ^[3]; Yan, Yixin ^[1]; Schaller, Richard D. ^[4]; Lin, YunHui L. ^[1]; Loo, Yueh-Lin ^[5]; Voorhis, Troy Van ^[2]; Giebink, Noel C. ^[1]; ^[5]

Princeton Univ., NJ (United States). Dept. of Electrical Engineering
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Chemistry
Princeton Univ., NJ (United States). Dept. of Chemical and Biological Engineering
Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry; Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials
Princeton Univ., NJ (United States). Dept. of Electrical Engineering, Andlinger Center for Energy and the Environment

Organic photovoltaic cells possess desirable practical characteristics, such as the potential for low-cost fabrication on flexible substrates, but they lag behind their inorganic counterparts in performance due in part to fundamental energy loss mechanisms, such as overcoming the charge transfer (CT) state binding energy when photogenerated charge is transferred across the donor/acceptor interface. However, recent work has suggested that crystalline interfaces can reduce this binding energy due to enhanced CT state delocalization. Solar cells based on rubrene and C₆₀ are investigated as an archetypal system because it allows the degree of crystallinity to be moldulated from a highly disordered to highly ordered system. Using a postdeposition annealing method to transform as-deposited amorphous rubrene thin films into ones that are highly crystalline, it is shown that the CT state of a highly crystalline rubrene/C₆₀ heterojunction undergoes extreme delocalization parallel to the interface leading to a band-like state that exhibits a linear Stark effect. This state parallels the direct charge formation of inorganic solar cells and reduces energetic losses by 220 meV compared with 12 other archetypal heterojunctions reported in the literature.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Excitonics (CE); Pennsylvania State Univ., University Park, PA (United States); Princeton Univ., NJ (United States)

Sponsoring Organization:: Department of Defense (DoD); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division

Grant/Contract Number:: AC02-06CH11357; SC0001088; SC0012365; SC0012458

OSTI ID:: 1470430

Alternate ID(s):: OSTI ID: 1412584
OSTI ID: 1595406

Journal Information:: Advanced Energy Materials, Journal Name: Advanced Energy Materials Journal Issue: 9 Vol. 8; ISSN 1614-6832

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

References (46)

Morphological Tuning of the Energetics in Singlet Fission Organic Solar Cells Lin, YunHui L.; Fusella, Michael A.; Kozlov, Oleg V. Advanced Functional Materials, Vol. 26, Issue 35 https://doi.org/10.1002/adfm.201601125	journal	July 2016
Band-Like Electron Transport in Organic Transistors and Implication of the Molecular Structure for Performance Optimization Minder, Nikolas A.; Ono, Shimpei; Chen, Zhihua Advanced Materials, Vol. 24, Issue 4 https://doi.org/10.1002/adma.201103960	journal	December 2011
Factors Limiting Device Efficiency in Organic Photovoltaics Janssen, René A. J.; Nelson, Jenny Advanced Materials, Vol. 25, Issue 13 https://doi.org/10.1002/adma.201202873	journal	December 2012
Re-evaluating the Role of Sterics and Electronic Coupling in Determining the Open-Circuit Voltage of Organic Solar Cells Graham, Kenneth R.; Erwin, Patrick; Nordlund, Dennis Advanced Materials, Vol. 25, Issue 42 https://doi.org/10.1002/adma.201301319	journal	July 2013
Microcrystalline Organic Thin-Film Solar Cells Verreet, Bregt; Heremans, Paul; Stesmans, Andre Advanced Materials, Vol. 25, Issue 38 https://doi.org/10.1002/adma.201301643	journal	August 2013
Thermodynamic Efficiency Limit of Molecular Donor-Acceptor Solar Cells and its Application to Diindenoperylene/C60-Based Planar Heterojunction Devices Gruber, Mark; Wagner, Julia; Klein, Konrad Advanced Energy Materials, Vol. 2, Issue 9 https://doi.org/10.1002/aenm.201200077	journal	May 2012
Beyond Langevin Recombination: How Equilibrium Between Free Carriers and Charge Transfer States Determines the Open-Circuit Voltage of Organic Solar Cells Burke, Timothy M.; Sweetnam, Sean; Vandewal, Koen Advanced Energy Materials, Vol. 5, Issue 11 https://doi.org/10.1002/aenm.201500123	journal	April 2015
Revealing the Full Charge Transfer State Absorption Spectrum of Organic Solar Cells Brigeman, Alyssa N.; Fusella, Michael A.; Yan, Yixin Advanced Energy Materials, Vol. 6, Issue 21 https://doi.org/10.1002/aenm.201601001	journal	August 2016
Solar cell efficiency tables (version 50) Green, Martin A.; Hishikawa, Yoshihiro; Warta, Wilhelm Progress in Photovoltaics: Research and Applications, Vol. 25, Issue 7 https://doi.org/10.1002/pip.2909	journal	June 2017
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers Abraham, Mark James; Murtola, Teemu; Schulz, Roland SoftwareX, Vol. 1-2 https://doi.org/10.1016/j.softx.2015.06.001	journal	September 2015
Use of an Underlayer for Large Area Crystallization of Rubrene Thin Films Fusella, Michael A.; Yang, Siyu; Abbasi, Kevin Chemistry of Materials, Vol. 29, Issue 16 https://doi.org/10.1021/acs.chemmater.7b01143	journal	July 2017
Homoepitaxy of Crystalline Rubrene Thin Films Fusella, Michael A.; Schreiber, Frank; Abbasi, Kevin Nano Letters, Vol. 17, Issue 5 https://doi.org/10.1021/acs.nanolett.7b00380	journal	April 2017
Charge Photogeneration in Organic Solar Cells Clarke, Tracey M.; Durrant, James R. Chemical Reviews, Vol. 110, Issue 11, p. 6736-6767 https://doi.org/10.1021/cr900271s	journal	November 2010
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
V _oc from a Morphology Point of View: the Influence of Molecular Orientation on the Open Circuit Voltage of Organic Planar Heterojunction Solar Cells Hörmann, Ulrich; Lorch, Christopher; Hinderhofer, Alexander The Journal of Physical Chemistry C, Vol. 118, Issue 46 https://doi.org/10.1021/jp506180k	journal	November 2014
The path to ubiquitous and low-cost organic electronic appliances on plastic Forrest, Stephen R. Nature, Vol. 428, Issue 6986, p. 911-918 https://doi.org/10.1038/nature02498	journal	April 2004
Patterning organic single-crystal transistor arrays Briseno, Alejandro L.; Mannsfeld, Stefan C. B.; Ling, Mang M. Nature, Vol. 444, Issue 7121, p. 913-917 https://doi.org/10.1038/nature05427	journal	December 2006
Delocalization and dielectric screening of charge transfer states in organic photovoltaic cells Bernardo, B.; Cheyns, D.; Verreet, B. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4245	journal	February 2014
Observation of long-range exciton diffusion in highly ordered organic semiconductors Najafov, H.; Lee, B.; Zhou, Q. Nature Materials, Vol. 9, Issue 11 https://doi.org/10.1038/nmat2872	journal	October 2010
Efficient charge generation by relaxed charge-transfer states at organic interfaces Vandewal, Koen; Albrecht, Steve; Hoke, Eric T. Nature Materials, Vol. 13, Issue 1 https://doi.org/10.1038/nmat3807	journal	November 2013
Rational identification and characterisation of peptide ligands for targeting polysialic acid Shastry, Divya G.; Irudayanathan, Flaviyan Jerome; Williams, Asher Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-64088-z	journal	May 2020
Configuration interaction based on constrained density functional theory: A multireference method Wu, Qin; Cheng, Chiao-Lun; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 127, Issue 16 https://doi.org/10.1063/1.2800022	journal	October 2007
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Krishnan, R.; Binkley, J. S.; Seeger, R. The Journal of Chemical Physics, Vol. 72, Issue 1 https://doi.org/10.1063/1.438955	journal	January 1980
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Reaction field treatment of charge penetration Chipman, Daniel M. The Journal of Chemical Physics, Vol. 112, Issue 13 https://doi.org/10.1063/1.481133	journal	April 2000
Quasi-Fermi level splitting and sub-bandgap absorptivity from semiconductor photoluminescence Katahara, John K.; Hillhouse, Hugh W. Journal of Applied Physics, Vol. 116, Issue 17 https://doi.org/10.1063/1.4898346	journal	November 2014
Room‐temperature excitons in 1.6‐μm band‐gap GaInAs/AlInAs quantum wells Weiner, J. S.; Chemla, D. S.; Miller, D. A. B. Applied Physics Letters, Vol. 46, Issue 7 https://doi.org/10.1063/1.95504	journal	April 1985
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
Absorption spectroscopy on Ga 0.47 In 0.53 As/ Al 0.48 In 0.52 As multi-quantum-well heterostructures. II. Subband structure Stolz, W.; Maan, J. C.; Altarelli, M. Physical Review B, Vol. 36, Issue 8 https://doi.org/10.1103/PhysRevB.36.4310	journal	September 1987
Influence of disorder on the field-modulated spectra of polydiacetylene films Horvath, A.; Weiser, G.; Baker, G. L. Physical Review B, Vol. 51, Issue 5 https://doi.org/10.1103/PhysRevB.51.2751	journal	February 1995
Bandlike transport in pentacene and functionalized pentacene thin films revealed by subpicosecond transient photoconductivity measurements Ostroverkhova, O.; Cooke, D. G.; Shcherbyna, S. Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035204	journal	January 2005
Relating the open-circuit voltage to interface molecular properties of donor:acceptor bulk heterojunction solar cells Vandewal, Koen; Tvingstedt, Kristofer; Gadisa, Abay Physical Review B, Vol. 81, Issue 12 https://doi.org/10.1103/PhysRevB.81.125204	journal	March 2010
Thermodynamic efficiency limit of excitonic solar cells Giebink, Noel C.; Wiederrecht, Gary P.; Wasielewski, Michael R. Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195326	journal	May 2011
Quantification of energy losses in organic solar cells from temperature-dependent device characteristics Hörmann, Ulrich; Kraus, Julia; Gruber, Mark Physical Review B, Vol. 88, Issue 23 https://doi.org/10.1103/PhysRevB.88.235307	journal	December 2013
Atomically Thin MoS2 A New Direct-Gap Semiconductor Mak, Kin Fai; Lee, Changgu; Hone, James Physical Review Letters, Vol. 105, Issue 13, Article No.136805 https://doi.org/10.1103/PhysRevLett.105.136805	journal	September 2010
Temperature Dependence of Charge Carrier Generation in Organic Photovoltaics Gao, Feng; Tress, Wolfgang; Wang, Jianpu Physical Review Letters, Vol. 114, Issue 12 https://doi.org/10.1103/PhysRevLett.114.128701	journal	March 2015
Intrinsic Charge Transport on the Surface of Organic Semiconductors Podzorov, V.; Menard, E.; Borissov, A. Physical Review Letters, Vol. 93, Issue 8, Article No. 086602 https://doi.org/10.1103/PhysRevLett.93.086602	journal	August 2004
Absorption spectroscopy on Ga 0.47 In 0.53 As/ Al 0 . 4 8 L In 0.52 As multi-quantum-well heterostructures. I. Excitonic transitions Stolz, W.; Maan, J. C.; Altarelli, M. Physical Review B, Vol. 36, Issue 8 https://doi.org/10.1103/physrevb.36.4301	journal	September 1987
Disorder and the molecular packing of C ₆₀ buckminsterfullerene: a direct electron-crystallographic analysis Dorset, D. L.; McCourt, M. P. Acta Crystallographica Section A Foundations of Crystallography, Vol. 50, Issue 3 https://doi.org/10.1107/S0108767393012607	journal	May 1994
Low-temperature structure of rubrene single crystals grown by vapor transport Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T. M. Acta Crystallographica Section B Structural Science, Vol. 62, Issue 2 https://doi.org/10.1107/S0108768106003053	journal	March 2006
Free carrier and many-body effects in absorption spectra of modulation-doped quantum wells Livescu, G.; Miller, D. A. B.; Chemla, D. S. IEEE Journal of Quantum Electronics, Vol. 24, Issue 8 https://doi.org/10.1109/3.7098	journal	August 1988
The Role of Driving Energy and Delocalized States for Charge Separation in Organic Semiconductors Bakulin, A. A.; Rao, A.; Pavelyev, V. G. Science, Vol. 335, Issue 6074 https://doi.org/10.1126/science.1217745	journal	February 2012
Ultrafast Long-Range Charge Separation in Organic Semiconductor Photovoltaic Diodes Gelinas, S.; Rao, A.; Kumar, A. Science, Vol. 343, Issue 6170 https://doi.org/10.1126/science.1246249	journal	December 2013
Ultrafast Long-Range Charge Separation in Organic Semiconductor Photovoltaic Diodes Gelinas, Simon; Rao, Akshay; Kumar, Abhishek 19th International Conference on Ultrafast Phenomena https://doi.org/10.1364/up.2014.07.mon.c.7	conference	January 2014
The Role of Driving Energy and Delocalised States for Charge Separation in Organic Semiconductors Bakulin, Artem A.; Rao, Akshay; Pavelyev, Vlad G. arXiv https://doi.org/10.48550/arxiv.1310.1759	text	January 2013
Intrinsic charge transport on the surface of organic semiconductors Podzorov, V.; Menard, E.; Borissov, A. arXiv https://doi.org/10.48550/arxiv.cond-mat/0403575	text	January 2004

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Band-like Charge Photogeneration at a Crystalline Organic Donor/Acceptor Interface

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