Tools for calculating the solar energy conversion limits of inorganic crystals. The approach relies on defect-mediated non-radiative recombination values calculated from CarrierCapture.jl or similar packages such as NonRad.
Tutorials can be found on the docs site.
We acknowledge that some code related to radiative detailed balance was adapted from https://github.com/marcus-cmc/Shockley-Queisser-limit, while the AM1.5g solar spectrum ASTMG173.csv is from NREL.
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Doped - pre- and post-processing of point defect calculations
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ShakeNBreak - approach to find symmetry broken solutions
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SC-Fermi / py-SC-Fermi - equilibrium self-consistent Fermi level in Fortran / Python
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Wannier90 - allows calculation of optical absorption with dense k-point sampling
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The original method is reported in "Upper limit to the photovoltaic efficiency of imperfect crystals from first principles"
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An update to include the optical absorption spectrum in "Ab initio calculation of the detailed balance limit to the photovoltaic efficiency of single p-n junction kesterite solar cells"
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Application to CdTe in "Rapid recombination by cadmium vacancies in CdTe"
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Application to Sb2Se3 in "Upper efficiency limit of Sb2Se3 solar cells"
The project is hosted on Github. Please use the issue tracker for feature requests, bug reports, and more general questions. If you would like to contribute, please do so via a pull request.