Example:P3HT orientation analysis - Revision history

KevinYager: /* Related papers */

2025-04-02T21:11:12Z

‎Related papers

KevinYager: /* Application of method */

2015-01-06T15:46:59Z

‎Application of method

KevinYager: /* Application of method */

2015-01-06T15:46:48Z

‎Application of method

KevinYager: /* Step 2: Linecut */

2014-10-16T13:33:03Z

‎Step 2: Linecut

KevinYager at 13:31, 16 October 2014

2014-10-16T13:31:47Z

KevinYager: /* Step 1: Conversion to q-space */

2014-09-18T13:15:20Z

‎Step 1: Conversion to q-space

KevinYager: /* Step 1: Conversion to q-space */

2014-09-18T13:07:03Z

‎Step 1: Conversion to q-space

68.194.136.6: /* P3HT orientation */

2014-06-23T00:20:29Z

‎P3HT orientation

130.199.3.165: /* Step 1: Conversion to q-space */

2014-06-20T19:25:49Z

‎Step 1: Conversion to q-space

130.199.3.165: /* Step 2: Linecut */

2014-06-20T14:52:59Z

‎Step 2: Linecut

← Older revision		Revision as of 21:11, 2 April 2025
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	* [http://scripts.iucr.org/cgi-bin/paper?S0021889807010503 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. [http://dx.doi.org/10.1107/S0021889807010503 doi: 10.1107/S0021889807010503]		* [http://scripts.iucr.org/cgi-bin/paper?S0021889807010503 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. [http://dx.doi.org/10.1107/S0021889807010503 doi: 10.1107/S0021889807010503]
	* [http://pubs.acs.org/doi/abs/10.1021/nl903187v 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. [http://dx.doi.org/10.1021/nl903187v doi: 10.1021/nl903187v]		* [http://pubs.acs.org/doi/abs/10.1021/nl903187v 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. [http://dx.doi.org/10.1021/nl903187v doi: 10.1021/nl903187v]
		+	* [https://arxiv.org/abs/2503.20625 A systematic approach for quantitative orientation and phase fraction analysis of thin films through grazing incidence X-ray diffraction]

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 ===Application of method===
 * [http://pubs.acs.org/doi/abs/10.1021/cm501251n 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 [http://dx.doi.org/10.1021/cm501251n doi: 10.1021/cm501251n]
-* [http://pubs.rsc.org/en/Content/ArticleLanding/2015/PY/C4PY00934G#!divAbstract Nano-structuring polymer/fullerene composites through the interplay of conjugated polymer crystallization, block copolymer self-assembly and complementary hydrogen bonding interactions]
+* [http://pubs.rsc.org/en/Content/ArticleLanding/2015/PY/C4PY00934G#!divAbstract Nano-structuring polymer/fullerene composites through the interplay of conjugated polymer crystallization, block copolymer self-assembly and complementary hydrogen bonding interactions] Fei Li, [[Kevin G. Yager]], Noel M. Dawson, Ying-Bing Jiang, Kevin J. Malloyc and   Yang Qin ''Polymer Chemistry'' 2015 [http://dx.doi.org/10.1039/C4PY00934G doi: 10.1039/C4PY00934G ]
 ===Related papers===

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 ===Application of method===
 * [http://pubs.acs.org/doi/abs/10.1021/cm501251n 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 [http://dx.doi.org/10.1021/cm501251n doi: 10.1021/cm501251n]
 ===Related papers===
 ====Angular correction (curvature of [[Ewald sphere]])====

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 The conversion to ''q''-space is necessary for all subsequent analysis steps. Moreover, we typically are interested in ''χ'' defined in [[reciprocal-space]] (i.e. with respect to the sample coordinates, not the instrument reference frame), so we should compute ''χ'' in the <math>(q_r,q_z)</math> representation shown above.
-===Step 2: Linecut===
+===Step 2: [[Tutorial:Linecuts|Linecut]]===
 From the converted data, we can take a linecut along a ''χ''-arc. In the present analysis, the most useful place to take such a cut is along the 100 lamellar peak (and then along the 010 aromatic stacking peak). When taking the linecut, one should consider:
 # When extracting the intensities along the arc, one should try to integrate the full peak width. The integration must be wide enough to take the full peak into account for all ''χ'' (otherwise the intensity will change along ''χ'' simply due to the fraction of the peak one is probing.

← Older revision		Revision as of 13:31, 16 October 2014
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−	This tutorial describes how to quantify the orientation distribution of the semiconducting polymer [[P3HT]] using [[GIWAXS]]. 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]]).	+	This tutorial describes how to quantify the [[orientation]] distribution of the semiconducting polymer [[P3HT]] using [[GIWAXS]]. 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==		==P3HT orientation==

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 q_r = \sqrt{ q_x^2 + q_y^2 }
 </math>
-The <math>(q_x,q_z)</math> representation ignores the ''q<sub>y</sub>'' component of the [[momentum transfer]]. For small-angle measurements ([[GISAXS]]), this is a reasonable approximation. However for wide-angle ([[GIWAXS]]) measurements, this is a poor approximation: the curvature of the [[Ewald sphere]] means that the part of reciprocal-space probed by the detector is curving away from the <math>(q_x,q_z)</math> plane. As such, in the <math>(q_r,q_z)</math> representation, we note a 'missing wedge' of data near the ''q<sub>z</sub>'' axis. In fact, in grazing-incidence geometry, we do not probe the ''true'' ''q<sub>z</sub>'' axis, except at two points (the direct beam position, and the specularly-reflected beam position).
+The <math>(q_x,q_z)</math> representation ignores the ''q<sub>y</sub>'' component of the [[momentum transfer]]. For small-angle measurements ([[GISAXS]]), this is a reasonable approximation. However for wide-angle ([[GIWAXS]]) measurements, this is a poor approximation: the curvature of the [[Ewald sphere]] means that the part of reciprocal-space probed by the detector is curving away from the <math>(q_x,q_z)</math> plane. As such, in the <math>(q_r,q_z)</math> representation, we note a '[[GI missing wedge|missing wedge]]' of data near the ''q<sub>z</sub>'' axis. In fact, in grazing-incidence geometry, we do not probe the ''true'' ''q<sub>z</sub>'' axis, except at two points (the direct beam position, and the specularly-reflected beam position).
 {|

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 The raw detector image needs to be converted into [[reciprocal-space]]. This is typically done by using a [[Materials#Calibration_standards|calibration standard]], which has rings at known ''q''-position. The purpose of calibration is to convert from pixel position to <math>(q_x,q_z)</math> value. One needs to know:
 # The [[X-ray energy|x-ray wavelength]]. This is known since it is set by the x-ray source (and/or monochromator).
-# The unitless detector distance D/d, where D is the detector distance and d is the detector width. Since d is typically known, one can either measure D directly (even using a tape measure is reasonable accurate), or by noting the pixel position of a ring in calibration standard.
+# The unitless detector distance D/d, where D is the detector distance and d is the detector width. Since d is typically known, one can either measure D directly (even using a tape measure is reasonably accurate), or by noting the pixel position of a ring in calibration standard.
-# Direct beam position (i.e. the pixel position of the direct beam). Even with the beam block by a beamstop, low-''q'' beam spillover is usually sufficient to note the beam position. One can also determine the center of scattering rings to define the beam position.
+# Direct beam position (i.e. the pixel position of the direct beam). Even with the beam blocked by a [[beamstop]], low-''q'' beam spillover is usually sufficient to note the beam position. One can also determine the center of scattering rings to define the beam position.
 # Detector tilt. This can be assessed by noting the curvature of scattering rings from a standard sample.
 With the above information, one can convert from the raw image into data in [[reciprocal-space]] (various pieces of [[software]] will do this for you).

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 * '''Edge-on''' involves the lamellar side-chains wetting the interfaces, which means the lamellar stacking is vertical (100 peak along ''q<sub>z</sub>''), and the ''π''-''π'' stacking is then in-plane (010 peak along ''q<sub>r</sub>'').
 * '''Face-on''' involves the aromatic rings facing the substrate, which means the lamellar stacking is in-plane (100 peak along ''q<sub>r</sub>''), and the ''π''-''π'' stacking is in the film normal direction (010 peak along ''q<sub>z</sub>'').
-* '''End-on''' involves the chain ends pointing towards, which means the lamellar stacking is in-plane (100 peak along ''q<sub>r</sub>''), and the ''π''-''π'' stacking is also in-plane (010 peak along ''q<sub>r</sub>''). Since the chain axis doesn't give a well-defined peak, there is no scattering along ''q<sub>z</sub>''.
+* '''End-on''' involves the chain ends pointing towards the substrate, which means the lamellar stacking is in-plane (100 peak along ''q<sub>r</sub>''), and the ''π''-''π'' stacking is also in-plane (010 peak along ''q<sub>r</sub>''). Since the chain axis doesn't give a well-defined peak, there is no scattering along ''q<sub>z</sub>''.
 * '''Isotropic''' involves a complete orientational averaging of the unit cell orientation. The lamellar (100) peak and the ''π''-''π'' (010) peak will both appear to be rings of uniform intensity.

@@ Line 73: / Line 73: @@
 | [[Image:P3ht calibration01.png|thumb|250px|Raw detector image.]]
 | [[Image:P3ht calibration02.png|thumb|300px|Data converted to ''q''-space.]]
-| [[Image:P3ht calibration03.png|thumb|300px|Data converted to ''q''-space, taking into account Ewald sphere.]]
+| [[Image:P3ht calibration03.png|thumb|300px|Data converted to ''q''-space, taking into account the [[Ewald sphere]].]]
 |}

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 # The ''χ''-scale should be shifted in order to take into account the above-noted curvature of the Ewald sphere. Thus, there will be a small gap in the data near ''χ'' = 0°.
 #  One should ignore the [[Yoneda]] streak, since it exhibits an intensity enhancement. Any data at ''χ'' beyond the Yoneda should also be discarded since this data comes from below the [[horizon]], and is thus attenuated. For the P3HT 100 peak, this usually means eliminating ''χ'' > ~82°.
-# In principle, one should re-adjust the ''χ''-scale to take into account [[refraction distortion]]s: the grazing-incidence geometry induces substantial beam refractions, which distorts [[reciprocal-space]]. This distortion only affects the ''q<sub>z</sub>'' component, and is greatest near the Yoneda. This distortion is substantial in [[GISAXS]], but is usually negligible in [[GIWAXS]].
+# In principle, one should re-adjust the ''χ''-scale to take into account [[refraction distortion]]s: the grazing-incidence geometry induces substantial beam refractions, which causes [[reciprocal-space]] to look warped on the detector image. This distortion only affects the ''q<sub>z</sub>'' component, and is greatest near the Yoneda. This distortion is substantial in [[GISAXS]], but is usually negligible in [[GIWAXS]].
 [[Image:P3ht chi example.png|400px|thumb|center|Example of integrated peak intensity along ''χ''-arcs for an edge-on P3HT sample. The dark line is the lamellar 100 peak, the grey line is the aromatic 010 peak.]]