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Measuring the Barrier to Charge Transfer State The Pennsylvania State University The Graduate School Eberly College of Science MEASURING THE BARRIER TO CHARGE TRANSFER STATE DISSOCIATION IN ORGANIC PHOTOVOLTAIC MATERIALS WITH ULTRAFAST VIBRATIONAL SPECTROSCOPY A Dissertation in Chemistry by Ryan D. Pensack © 2012 Ryan D. Pensack Submitted in Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy May 2012 The dissertation of Ryan D. Pensack was reviewed and approved* by the following: John B. Asbury Assistant Professor of Chemistry Dissertation Advisor Chair of Committee Karl T. Mueller Professor Chemistry Mark Maroncelli Professor of Chemistry Michael A. Hickner Assistant Professor of Materials Science and Engineering Barbara J. Garrison Shapiro Professor of Chemistry Head of the Department of Chemistry *Signatures are on file in the Graduate School. iii ABSTRACT We have developed a technique based on ultrafast vibrational spectroscopy to measure the barrier to charge transfer state dissociation, or alternatively labeled charge separation, in organic photovoltaic materials. Visible pump–infrared probe spectroscopy is used to generate excitons within organic photovoltaic blend films and the photochemical sequence of events that follows is monitored with an infrared probe pulse tuned to a vibrational mode specific to the electron acceptor. A gradient of vibrational frequencies exists in blend films such that the motion of electrons away from sites where electron transfer occurs can be measured. This gradient of vibrational frequencies arises from a gradient of solvent environments present in the blend film. Using two-dimensional infrared spectroscopy and other IR third-order techniques, we characterize the dynamics of the vibrational mode in the ground-state electronic potential and demonstrate that these dynamics do not interfere with the interpretation of the frequency shift observed in the visible pump–infrared probe experiment in terms of electron motion. We have used this technique to measure the barrier to charge separation at low excitation densities in thin blend films consisting of device-relevant organic photovoltaic materials. For example, we have measured the barrier to charge separation in organic photovoltaic blend films consisting of the π-conjugated polymer RR-P3HT as electron donor blended with either the functionalized fullerene PCBM or soluble perylene diimide derivative BTBP as electron acceptor. We observe barrierless charge separation in the blend with PCBM while we find charge separation is activated in the blend with BTBP. In combination with X-ray scattering measurements performed by our collaborators, we argue that fullerenes are capable of barrierless charge separation in the presence of structural disorder while perylenes may require structural order to effect barrierless charge separation. Lastly, we find that separated charge carriers can be generated without a donor/acceptor heterojunction in films consisting exclusively of PCBM via the dissociation of charge transfer excitons. iv TABLE OF CONTENTS List of Figures ................................................................................................................................ vi List of Tables ................................................................................................................................ xii List of Abbreviations ................................................................................................................... xiii Acknowledgements ....................................................................................................................... xv Chapter 1 Motivation and Background ......................................................................................... 1 1.1 Organic Photovoltaics .................................................................................................. 5 1.2 Ultrafast Vibrational Spectroscopy of OPV Materials .............................................. 12 1.3 Thesis Overview ........................................................................................................ 12 1.4 References .................................................................................................................. 14 Chapter 2 Instrument and Methods ............................................................................................. 25 2.1 Absorption Spectroscopy ........................................................................................... 25 2.1.1 UV-Vis Spectroscopy ................................................................................ 28 2.1.2 Infrared Spectroscopy ................................................................................ 29 2.2 Pump–Probe Spectroscopy ........................................................................................ 32 2.2.1 Ultrafast Vibrational Spectroscopy ............................................................ 35 2.2.1.1 Vis Pump–IR Probe ................................................................... 41 2.2.1.2 IR Pump–IR Probe ..................................................................... 43 2.2.2 Time-resolved IR Spectroscopy ................................................................. 48 2.3 Sample Preparation .................................................................................................... 49 2.3.1 Drop casting ............................................................................................... 51 2.3.2 Spin coating ............................................................................................... 51 2.3.3 Spray coating ............................................................................................. 52 2.4 References .................................................................................................................. 52 Chapter 3 Measuring the Barrier to Charge Separation in Organic Photovoltaic Blend Films. I. Proof of Principle 3.1 Introduction ................................................................................................................ 63 3.2 Materials and Methods ............................................................................................... 66 3.3 Results and Discussion .............................................................................................. 67 3.4 Conclusion ................................................................................................................. 71 3.5 References .................................................................................................................. 72 Chapter 4 Measuring the Barrier to Charge Separation in Organic Photovoltaic Blend Films. II. Origin of Frequency Shift 4.1 Introduction ................................................................................................................ 83 4.2 Materials and Methods ............................................................................................... 86 4.3 Results and Discussion .............................................................................................. 87 4.4 Conclusion ................................................................................................................. 95 4.5 References .................................................................................................................. 96 v Chapter 5 Measuring the Barrier to Charge Separation in Organic Photovoltaic Blend Films. III. Ground-State Vibrational Dynamics of Carbonyl Stretching Mode of PCBM 5.1 Introduction .............................................................................................................. 108 5.2 Materials and Methods ............................................................................................. 109 5.3 Results and Discussion ............................................................................................ 110 5.4 Conclusion ............................................................................................................... 123 5.5 References ................................................................................................................ 124 Chapter 6 Measuring the Barrier to Charge Separation in Organic Photovoltaic Blend Films. IV. Influence of Acceptor Structure 6.1 Introduction .............................................................................................................. 137 6.2 Materials and Methods ............................................................................................. 140 6.3 Results and Discussion ............................................................................................ 142 6.4 Conclusion ............................................................................................................... 153 6.5 References ................................................................................................................ 154 Chapter 7 Dynamics of Charge Transfer Excitons in PCBM 7.1 Introduction .............................................................................................................. 168 7.2 Materials and Methods ............................................................................................. 170 7.3 Results and Discussion ............................................................................................ 171 7.4 Conclusion ............................................................................................................... 177 7.5 References ...............................................................................................................
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