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A reproducible Python workflow for absorber–light-source spectral matching: overlap-calculator
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DOI：10.1039/D6DD00247A.png)
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Abstract
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A reproducible Python workflow for absorber-light-source spectral matching: overlap-calculator Pinar Seyitdanlioglu* aThe spectral compatibility between an organic absorber and the illumination source is an important but often underquantified descriptor in computational screening of organic photovoltaic materials; particularly for indoor applications where light sources have narrow and source-dependent emission profiles. Here; we introduce overlap-calculator; an opensource Python workflow for reproducible batch analysis of spectral overlap between molecular absorption spectra and solar or indoor reference light sources. The workflow accepts Gaussian TD-DFT output files and tabular UV-vis spectra in CSV or Excel formats within a common manifest-driven pipeline. TD-DFT transitions are reconstructed into continuous absorption profiles using Gaussian and Lorentzian broadening; converted into absorptance through a Beer-Lambert treatment; and compared with AM1.5G; CIE LED; fluorescent; or user-supplied spectra. The resulting descriptors include absorbed flux; absorbed fraction; and max-normalised shape overlap. The workflow is demonstrated using five previously generated TD-DFT OPV candidate absorbers and eight public organic UV-vis spectra used as spreadsheet-input examples. The TD-DFT case study illustrates automated transition parsing; spectral reconstruction; and source-dependent ranking; whereas the spreadsheet-input case demonstrates that tabular UV-vis data can be processed through the same descriptor-generation pipeline. By converting a previously script-based interpretation step into a documented and reusable workflow with command-line; API; Docker; and structured-output support; overlap-calculator provides a practical tool for transparent spectral-compatibility analysis in data-driven optoelectronic materials research.
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