Publications by the Center for Self-Assembled Organic Electronics (SOE)

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Related Publications by Center Members

  1. M. P. Aplan, C. Grieco, Y. Lee, J. M. Munro, J. L. Gray, Z. D. Seibers, S. M. Kilbey II, Q. Wang, I. Dabo, J. B. Asbury, and E. D. Gomez, “Conjugated block copolymers as model systems to examine mechanisms of charge generation in donor-acceptor materials,” Adv. Funct. Mater. 2019, 29 (1), 1804858.
  2. Pfeifer, S., Wodo, O. and Ganapathysubramanian, B., 2018. “An optimization approach to identify processing pathways for achieving tailored thin film morphologies.” Computational Materials Science, 143, pp.486-496
  3. M. P. Aplan, J. M. Munro, Y. Lee, N. Brigeman, C. Grieco, Q. Wang, N. C. Giebink, I. Dabo, J. B. Asbury, and E. D. Gomez, “Revealing the Importance of Energetic and Entropic Contributions to the Driving Force for Charge Photogeneration,” ACS Appl. Mater. Interfaces, 2018, 51 (24), 10271.
  4. Bombile, J. H., Janik, M. J., and Milner, S. T. “Polaron Formation Mechanisms in Conjugated Polymers” Physical Chemistry Chemical Physics 20, no. 1 (2018): 317–331. doi:10.1039/C7CP04355D
  5. V Savikhin, L.K. Jagadamma, L.J. Purvis, I. Robertson, S. Oosterhout, C.J. Douglas, I.D. Samuel, M.F. Toney*, “Morphological, chemical, and electronic changes of the conjugated polymer PTB7 with high temperature annealing”, iScience 2, 182–192 (2018). DOI: 10.1016/j.isci.2018.03.002
  6. “Nematic order imposes molecular weight effect on charge transport in conjugated polymers”, Zhang, W.; Milner, S.T.; Gomez, E.D., ACS Central Science, 4 (3), 413-421 (2018).
  7. Du, P., Zebrowski, A., Zola, J., Ganapathysubramanian, B. and Wodo, O., 2018. “Microstructure design using graphs”. npj Computational Materials, 4(1), p.50.
  8. “Robust nonfullerene solar cells approaching unity external quantum efficiency enabled by suppression of geminate recombination.”, Baran, D.; Gasparini, N.; Wehbe, N.; Song, X.; Zhang, W.; Neophytou, M.; McCulloch, I.; Gasparini, N.; Brabec, C. J.; Wadsworth, A.; Tan, C. H.; Hamid, Z.; Durrant, J. R.; McCulloch, I.; Wehbe, N.; Kirchartz, T.; Kirchartz, T.; Brabec, C. J.; Durrant, J. R. Nat Commun 2018, 9, 2059.
  9. “Push-pull architecture eliminates chain length effects on exciton dissociation”, Aplan, M.P.; Lee, Y.; Wilkie, C.A.; Wang, Q.; Gomez, E.D., Journal of Materials Chemistry A, 6, 22758 (2018).
  10. Pham, T.A., Ping, Y., Galli, G., “Modelling heterogeneous interfaces for solar water splitting”, Nat. Mater. 16, 401-408 (2017).
  11. S.D. Oosterhout, V. Savikhin, J. Zhang, Y. Zhang, M.A. Burgers, S.R. Marder, G.C. Bazan, M.F. Toney, “Mixing Behavior in Small Molecule:Fullerene Organic Photovoltaics”, Chem. Mater. 29, 3062–3069  (2017). DOI: 10.1021/acs.chemmater.7b00067
  12. G. O. N. Ngongang, K. R. Graham, S. Mollinger, D. M. Wu, D. A. Hanifi, R. Prasanna, B. D. Rose, S. Dey, L. Y. Yu, J. L. Brédas, M. D. McGehee, A. Salleo, A. Amassian, “Open-circuit voltage in organic solar cells: the impacts of donor semicrystallinity and coexistence of multiple interfacial charge-transfer bands”, Advanced Energy Materials 7, 1601995 (2017).
  13. C. Grieco, G. S. Doucette, J.M. Munro, E. R. Kennehan, Y. Lee, A. Rimshaw, M. M. Payne, N. Wonderling, J. E. Anthony, I. Dabo, E. D. Gomez, J. B. Asbury, “Triplet Transfer Mediates Triplet Pair Separation During Singlet Fission in TIPS-Pentacene,” Adv. Funct. Mater., 27, 1703929 (2017).
  14. Goldey, M., Brawand, N., Vörös, M., Galli, G. “Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory”, J. Chem. Theory Comput. 13 (6), 2581-2590 (2017).
  15. Kipp, D., Wodo, O., Ganapathysubramanian, B. and Ganesan, V., 2017. “Utilizing morphological correlators for device performance to optimize ternary blend organic solar cells based on block copolymer additives.” Solar Energy Materials and Solar Cells, 161, pp.206-218.
  16. Brawand, N.P., Govoni, M., Vörös, M., Galli, G. “Performance and self-consistency of the generalized dielectric dependent hybrid functional”, J. Chem. Theory Comput. 13, 3318 (2017).
  17. Pokuri, B.S.S., Sit, J., Wodo, O., Baran, D., Ameri, T., Brabec, C.J., Moule, A.J. and Ganapathysubramanian, B., 2017. “Nanoscale Morphology of Doctor Bladed versus Spin‐Coated Organic Photovoltaic Films.” Advanced Energy Materials, 7(22), p.1701269.
  18. Rudzinski, J. F., Lu, K., Milner, S. T., Maranas, J. K., and Noid, W. G. “Extended Ensemble Approach to Transferable Potentials for Low Resolution Coarse-Grained Models of Ionomers” Journal Of Chemical Theory And Computation 13, no. 5 (2017): 2185–2201. doi:10.1021/acs.jctc.6b01160
  19. D. Baran, N. S. Ashraf, D. Hanifi, M. Abdelsamie, N. Gasparini, J. Röhr, S. Holliday, A. Wadsworth, S. Lockett, M. Neophytou, C. Emmott, J. Nelson, C. J. Brabec, A. Amassian, A. Salleo, T. Kirchartz, J. R. Durrant, I. McCulloch, “Reducing the efficiency-stability-cost gap of organic photovoltaics with highly efficient and stable small molecule acceptor ternary solar cells”, Nature Materials 16, 363 (2017).
  20. W. Zhang, E. D. Gomez, and S. T. Milner. Predicting Flory-Huggins Chi From Simulations. Physical Review Letters 119, 017801 (2017). doi:10.1103/PhysRevLett.119.017801
  21. “Reducing the efficiency-stability-cost gap of organic photovoltaics with highly efficient and stable small molecule acceptor ternary solar cells.”, Baran, D.; Ashraf, R. S.; Hanifi, D. A.; Abdelsamie, M.; Gasparini, N.; Rohr, J. A.; Holliday, S.; Wadsworth, A.; Lockett, S.; Neophytou, M.; Emmott, C. J. M.; Nelson, J.; Brabec, C. J.; Amassian, A.; Salleo, A.; Kirchartz, T.; Durrant, J. R.; McCulloch, I. Nat. Mater. 2017, 16, 363.
  22. X. Gu, H. Yan, T. Kurosawa, B. C. Schroeder, K. L. Gu, Y. Zhou, J. W. F. To, S. D. Oosterhout, V. Savikhin, F. Molina-Lopez, C. J. Tassone, S. C. B. Mannsfeld, C. Wang, M. F. Toney, Z. Bao, “Comparison of the morphology development of polymer-fullerene and polymer-polymer solar cells during solution blade coating", Adv. Energy Mater., 1601225, 2016.
  23. Y. Zhou, K. L. Gu, X. Gu, T. Kurosawa, H. Yan, Y. Guo, G. I. Koleilat, D. Zhao, M. F. Toney, Z. Bao, "All-Polymer Solar Cells Employing Non-Halogenated Solvent and Additive", Chem. Mater., 28, 5037–5042, 2016.
  24. “High-efficiency and air-stable P3HT-based polymer solar cells with a new non-fullerene acceptor.”, Holliday, S.; Ashraf, R. S.; Wadsworth, A.; Baran, D.; Yousaf, S. A.; Nielsen, C. B.; Tan, C.-H.; Dimitrov, S. D.; Shang, Z.; Gasparini, N.; Alamoudi, M.; Laquai, F.; Brabec, C. J.; Salleo, A.; Durrant, J. R.; McCulloch, I. Nat. Commun. 2016, 7, 11585.
  25. J. A. Reinspach, Y. Diao, G. Giri, T. Sachse, K. England, Y. Zhou, C. Tassone, B. Worfolk, M. Presselt, M. Toney, S. Mannsfeld, Z. Bao, "Tuning the morphology of solution-sheared P3HT:PCBM films", ACS Appl. Mater. Interfaces, 8, 1742-1751, 2016.
  26. Pokuri, B.S.S. and Ganapathysubramanian, B., 2016. “Morphology control in polymer blend fibers—a high throughput computing approach.” Modelling and Simulation in Materials Science and Engineering, 24(6), p.065012.
  27. C. Grieco, M. P. Aplan, A. Rimshaw, Y. Lee, T. P. Le, W. Zhang, Q. Wang, S. T. Milner, E. D. Gomez and J. B. Asbury, “Molecular Rectification in Block Copolymer Photovoltaics,” J. Phys. Chem. C., 120, 6978-6988 (2016).
  28. Z. Shang, T. Heumüller, R. Prasanna, G. F. Burkhard, B. D. Naab, Z. Bao, M. D. McGehee, A. Salleo, “Trade-off between trap filling, trap creation and charge recombination results in performance increase at ultra-low doping levels in BHJ solar cells”, Advanced Energy Materials 6, 1601149 (2016).
  29. “Reduced voltage losses yield 10% efficient fullerene free organic solar cells with >1 V open circuit voltages.”, Baran, D.; Kirchartz, T.; Wheeler, S.; Dimitrov, S.; Abdelsamie, M.; Gorman, J.; Ashraf, R. S.; Holliday, S.; Wadsworth, A.; Gasparini, N.; Kaienburg, P.; Yan, H.; Amassian, A.; Brabec, C. J.; Durrant, J. R.; McCulloch, I. Energy Environ. Sci. 2016, 9, 3783.
  30. Brawand, M., Vörös, N.P., Govoni, M., Galli, G. “Generalization of dielectric dependent hybrid functionals to finite systems”, Phys. Rev. X 6, 041002 (2016).
  31. J. H. Bombile, M. J. Janik, and S. T. Milner.  Tight Binding Model of Conformational Disorder Effects on the Optical Absorption Spectrum of Polythiophenes. Physical Chemistry Chemical Physics 18, 12521–12533, 2016. doi:10.1039/c6cp00832a
  32. S. A. Mollinger, K. Vandewal, A. Salleo, “Microstructural and Electronic Origins of Open-Circuit Voltage Tuning in Organic Solar Cells Based on Ternary Blends”, Advanced Energy Materials 5, 1501335 (2015).
  33. Y. Diao and Y. Zhou, T. Kurosawa, L. Shaw, C. Wang, S. Park, Y. Guo, J. A. Reinspach, K. Gu, X. Gu, B. C. K. Tee, C. Pang, H. Yan, D. Zhao, M. F. Toney, S. C. B. Mannsfeld, Z. Bao, "Flow-enhanced solution printing of all-polymer solar cells", Nature Comm., 6, 7955, 2015.
  34. “A rhodanine flanked nonfullerene acceptor for solution-processed organic photovoltaics.”, Holliday, S.; Ashraf, R. S.; Nielsen, C. B.; Kirkus, M.; Rohr, J. A.; Tan, C.-H.; Collado-Fregoso, E.; Knall, A.-C.; Durrant, J. R.; Nelson, J.; McCulloch, I. J. Am. Chem. Soc. 2015, 137, 898.
  35. Zhang, W., Gomez, E. D., and Milner, S. T. “Predicting Nematic Phases of Semiflexible Polymers” Macromolecules 48, no. 5 (2015): 1454–1462. doi:10.1021/acs.macromol.5b00013
  36. Govoni, M., Galli, G., “Large scale GW calculations”, J. Chem. Theory Comput. 11, 2680 (2015).
  37. K. Vandewal, S. Albrecht, E. T. Hoke, K. R. Graham, J. Widmer, J. D. Douglas, M. Schubert, W. R. Mateker, J. T. Bloking, G. F. Burkard, A. Sellinger, J.-M. J. Fréchet, A. Amassian, M. K. Riede, M. S. McGehee, D. Neher, A. Salleo, “Efficient Charge Generation by Relaxed Charge-Transfer States at Organic Interfaces”, Nature Materials 13, 63-68 (2014).
  38. K. Schmidt, C.J. Tassone, J.R. Niskala, A.T. Yiu, O.P. Lee, T.M. Weiss, C. Wang, J.M. J. Fréchet, P.M. Beaujuge, M.F. Toney,  “A Mechanistic Understanding of Processing Additive-Induced Efficiency Enhancement in Bulk Heterojunction Organic Solar Cells”,  Advanced Materials 26, 300–305 (2014).
  39. “Domain compositions and fullerene aggregation govern charge photogeneration in polymer/fullerene solar cells” Kesava, S.V.; Fei, Z.; Rimshaw, A.D.; Wang, C.; Hexemer, A.; Asbury, J.A.; Heeney, M.; Gomez, E.D., Advanced Energy Materials, 4, 1400116 (2014).
  40. Y. Diao, B. C-K. Tee, G. Giri, J. Xu, D. H. Kim, H. A. Becerril, R. Stoltenberg, T. H. Lee, G. Xue, S. C. B. Mannsfeld, and Z. Bao, “Solution coating of large-area organic semiconductor thin films with aligned single-crystalline domains” Nature Materials, 12, 665-671, doi:10.1038/nmat3650, 2013.
  41. “Conjugated block copolymers photovoltaics with near 3% efficiency through microphase separation” Guo, C.; Lin, Y.H., Witman, M.D.; Smith, K.; Wang, C.; Hexemer, A.; Strzalka, J.; Gomez, E.D.; Verduzco, R., Nano Letters, 13, 2957-2963 (2013).
  42. R D. Pensack, C. Guo, K. Vakhshouri, E. D. Gomez, and J. B. Asbury, “Influence of Acceptor Structure on Barriers to Charge Separation in Organic Photovoltaic Materials,” J. Phys. Chem. C., 116, 4824-4831 (2012).
  43. “Effect of miscibility and percolation on electron transport in amorphous poly(3-hexylthiophene)/phenyl-C61-butyric acid methyl ester blends” Vakhshouri K.; Kozub, D.R.; Wang, C; Salleo, A.; Gomez, E.D., Physical Review Letters, 108, 026601 (2012).
  44. G. Giri, E. Verploegen, S. Mannsfeld, S. Atahan-Evrenk, D. H. Kim, S. Y. Lee, H. A. Becerril, A. Aspuru-Guzik, M.F. Toney, Z. Bao, “Strained Molecular Packing in Solution Processed TIPS-pentacene with Enhanced Charge Transport”, Nature, 480, 504-508, 2011.
  45. McCulloch, M. Heeney, C. Bailey, K. Genevicius, I. MacDonald, M. Shkunov, D. Sparrowe, S. Tierney, R. Wagner, W. Zhang, M.L. Chabinyc, R.J. Kline, M.D. McGehee, M.F. Toney, “Liquid crystalline semiconducting polymers with high charge carrier mobility”, Nature Materials 5, 328-333 (2006).