Example:P3HT orientation analysis

This tutorial describes how to quantify the orientation distribution of the semiconducting polymer P3HT. This orientation analysis is meant to determine the relative amounts of the material oriented in different ways. The same kind of analysis can be applied to other semiconducting polymers or small-molecules. In fact, the same conceptual steps can be applied more broadly to determining any kind of orientation distribution (though one must be careful in interpreting the relationship between reciprocal-space peaks, which will be different for each material's specific unit cell).

P3HT orientation

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Analysis

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Caveats

• Standing-up: The preceeding analysis has assumed that the 100 scattering along q_r arises from face-on material. However, both face-on and end-on material would give rise to scattering at that position in reciprocal-space. To differentiate between those two possibilities, one must invoke additional data. Specifically, one can look at the 010 (π-π) peak: for end-on, the π-π peak will also be in-plane (along q_r), whereas for face-on, one should observe substantial intensity of the π-π peak in the out-of-plane direction (near q_z axis).

Literature

Development/description of analysis method

• Nanoimprint-Induced Molecular Orientation in Semiconducting Polymer Nanostructures Htay Hlaing, Xinhui Lu, Tommy Hofmann, Kevin G. Yager, Charles T. Black, and Benjamin M. Ocko ACS Nano 2011, 5 (9), 7532-7538 doi: 10.1021/nn202515z
• Enhanced charge collection in confined bulk heterojunction organic solar cells Jonathan E. Allen, Kevin G. Yager, Htay Hlaing, Chang-Yong Nam, Benjamin M. Ocko and Charles T. Black Applied Physics Letters 2011, 99, 163301. doi: 10.1063/1.3651509 c.f. Supplementary Information
• One-Volt Operation of High-Current Vertical Channel Polymer Semiconductor Field-Effect Transistors Johnston, D.E.; Yager, K.G.; Nam, C.-Y.; Ocko, B.M.; Black, C.T. Nano Letters 2012, 8, 4181–4186 doi: 10.1021/nl301759j
• Nanostructured Surfaces Frustrate Polymer Semiconductor Molecular Orientation Johnston, D.E.; Yager, K.G.; Hlaing, H.; Lu, X.; Ocko, B.M.; Black, C.T. ACS Nano 2014 doi: 10.1021/nn4060539

Application of method

• Stable and Controllable Polymer/Fullerene Composite Nanofibers through Cooperative Noncovalent Interactions for Organic Photovoltaics Fei Li, Kevin G. Yager, Noel M. Dawson, Ying-Bing Jiang, Kevin J. Malloy, and Yang Qin Chemistry of Materials 2014 doi: 10.1021/cm501251n

Related papers

Angular correction (curvature of Ewald sphere)

• Quantification of Thin Film Crystallographic Orientation Using X-ray Diffraction with an Area Detector Jessy L. Baker, Leslie H. Jimison, Stefan Mannsfeld, Steven Volkman, Shong Yin, Vivek Subramanian, Alberto Salleo, A. Paul Alivisatos and Michael F. Toney Langmuir 2010, 26 (11), 9146-9151. doi: 10.1021/la904840q
• Simulating X-ray diffraction of textured films D. W. Breiby, O. Bunk, J. W. Andreasen, H. T. Lemke and M. M. Nielsen J. Appl. Cryst. 2008, 41, 262-271. doi: 10.1107/S0021889808001064

sin(angle) correction

• Confinement-Driven Increase in Ionomer Thin-Film Modulus Kirt A. Page, Ahmet Kusoglu, Christopher M. Stafford, Sangcheol Kim, R. Joseph Kline, and Adam Z. Weber Nano Letters 2014, 14 (5), 2299-2304. doi: 10.1021/nl501233g

Other orientation analyses

• Evaluation of equatorial orientation distributions C. Burger and W. Ruland J. Appl. Cryst. 2006, 39, 889-891. doi: 10.1107/S0021889806038957
• Two-dimensional small-angle X-ray scattering of self-assembled nanocomposite films with oriented arrays of spheres: determination of lattice type, preferred orientation, deformation and imperfection W. Ruland and B. M. Smarsly J. Appl. Cryst. 2007, 40, 409-417. doi: 10.1107/S0021889807010503
• Device-Scale Perpendicular Alignment of Colloidal Nanorods Jessy L. Baker, Asaph Widmer-Cooper, Michael F. Toney, Phillip L. Geissler and A. Paul Alivisatos Nano Letters 2010, 10 (1), 195-201. doi: 10.1021/nl903187v