A reproducible Python workflow for absorber-light-source spectral matching: overlap-calculator

Creative Commons License

Seyitdanlioglu P.

Digital Discovery, 2026 (ESCI, Scopus)

Özet

The spectral compatibility between an organic absorber and the illumination source is an important but often under-quantified 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 open-source 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, Python library, HTTP API, Docker, structured output, and per-run provenance manifest support, overlap-calculator provides a practical tool for transparent spectral-compatibility analysis in data-driven optoelectronic materials research.