README: Direct quantification of ion composition and mobility in organic mixed ionic-electronic conductors

https://doi.org/10.5061/dryad.jdfn2z3j9

In this dataset, we have included the operando X-ray fluorescence collected at beamline 5-BMD (Advanced Photon Source, Argonne National Laboratory). The X-ray energy used for the measurements was 15 and 15.2 keV. The UV-Vis results were collected with a halogen white light source and an optical fiber to Ocean Optics UV-visible spectrometers with 200 ms integration times.

 Contact Information

Name: R. Wu

Affiliations: Department of Biomedical Engineering, Northwestern University, Evanston, IL, USA

ORCID ID: https://orcid.org/0000-0003-2666-6110

Email: ruiheng.wu@northwestern.edu

Description of the data and file structure

There are two types of zip files. The ones starting with “XRF” are the operando XRF results. The tags after “XRF-” give the sample name. For example, “XRF-5-EG-dropcast” means the XRF spectra for 5% EG mixed PEDOT:PSS. Each spectra name includes a time tag and position number inside. The time tag gives the time after voltage change and is end with ‘s’, ‘min’ or ‘h’. The position tag gives the height of X-ray beam (in unit of mm). For the sample “20-EG-dropcast-composition”, the opening is at 93 mm, while for the rest of the samples, the opening is at 92 mm. The files and folders inside each zip file can be expressed by the following tree:

SuppMats_Data

|-- XRF-XXX # Name of the example XRF dataset

| |-- Dedoping # XRF for the dedoping process

| | |-- XXX_[time tag]_[position]_XXX.mcaspm # single spectra with time tag and position

| |-- Redoping # XRF for the redoping process

| | |-- XXX_[time tag]_[position]_XXX.mcaspm # single spectra with time tag and position

| |-- Cycle_XXX # XRF for the cycling process for kinetic measurements

| | |-- XXX_[time tag]_[position]_XXX.mcaspm # single spectra with time tag and position

For all the “mcaspm” files, the first 19 channels are SPEC counters. And the first four columns give the florescence counts. The last four columns are empty.

The folders starting with “UV-Vis” include all the UV-Vis spectra. The files and folders inside each zip file can be expressed by the following tree:

SuppMats_Data

|-- UV-Vis-XXX # Name of the example UV-Vis dataset

| |-- XXX_UVVisA_[spectra order]_ [time tag].txt # single spectra with time tag

For all the “txt” files, the first column gives the wavelengths, and the second column gives the counts.

Sharing/Access information

The original data will also be posted on NU MRSEC DATA RETRIEVAL (NECTAR) later.

Code/Software

The Python codes are provided in the associated Zenodo repository. Here is the brief description of these five codes, following the work flow:

1. “XRF_Peak_Fitting_Dataset_Rb_20EG_Position_87 - DedopingS.ipynb” is for the peak fitting of sulfur peak to get a per second sulfur XRF count. This is to decrease the noise level for single spectra.

2. “XRF_Peak_Fitting_Dataset_Rb_20EG_dropcast_Position_87_Dedope.ipynb” is for the peak fitting of As, Rb and (possible) Br peaks in the dedoping and redoping processes. After that, we use the per second sulfur XRF count from the Step 1 to calculate the real Rb-S ratio and possible Br-S ratio.

3. “XRF_Peak_Fitting_Dataset_Rb_20EG_Position_87_Cycle.ipynb” is for the peak fitting of As, Rb and (possible) Br peaks in the cycling process for kinetic measurements.

4. “Kinetic fitting.ipynb” reads the results from Step 3 and fits the kinetic curve. This code gives the moving front time at different heights.

5. “Read UVVis files - 20-EG-6mm.ipynb” reads and smooth the original UV-Vis spectra.