Description
Anton Dzhong, Michael Götte
Helmholtz Zentrum Berlin, Department Solution Processing of Hybride Materials and Devices
XRD studies on perovskite precursors utilising NOMAD and Jupyter
When fabricating perovskite solar cells the crystallisation of the perovskite absorber layer is of utmost importance for the resulting characteristics of the device. Looking into perovskite precursor (solvate) phases (PSPs) this work is aimed to decipher the structure of intermediates and the microscopic mechanisms occurring during the phase transformations and crystallisations of this absorber material.
Accompanied by the NOMAD Oasis framework the data handling of this work was readily streamlined from ingesting lab data to python analysis and dissemination ready figures without any cross platform efforts. Managing a workflow completely in NOMAD makes data integrity simple and dependencies of data in and between datasets can be taken advantage of with a few lines of code. Labelling metadata and referencing measurements to samples includes everything needed for a conclusive data analysis, all manageable with NOMAD entries and python commands.
To illustrate such a workflow, we show ELN like lab data ingestion with subsequent X-Ray Diffractometry (XRD) measurements on Perovskite Solvate Phases managed fully in NOMAD and Jupyter in the NOMAD Remote Data Tools Hub (NORTH). To convey the convenience of subsequent python analysis after data ingestion and referencing in NOMAD, we show an example of a temperature dependant XRD measurement series. Here, analysis workflows of multivariate datasets are shown with corresponding cross measurement abstractions and fitting, monitoring a phase transformation. This type of analysis drastically reduces time of analysis and has proved an impact on research efficiency in this showcase. Additionally, once a workflow is established for a specific experiment it can be reused in the future with minimal or no alterations, or attached as supplementary NOMAD link for reproducibility of published results.
| Full name | Anton Dzhong |
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