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traplimitedconversion's Introduction

License: MIT made-with-python DOI

Trap-Limited Conversion Efficiency

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.

Related Packages

  • Doped - pre- and post-processing of point defect calculations

  • ShakeNBreak - approach to find symmetry broken solutions

  • SC-Fermi / py-SC-Fermi - equilibrium self-consistent Fermi level in Fortran / Python

  • Wannier90 - allows calculation of optical absorption with dense k-point sampling

Used in

Development

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.

traplimitedconversion's People

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aronwalsh avatar frssp avatar kavanase avatar xw-w avatar

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wangvei kavanase

traplimitedconversion's Issues

Queries

Hi, can I possibly know the meaning of 1 in the following snippet? "V_Zn 3 1" Please see the snapshot. Also, for example, in "0 1.41538 1", I understand the first and second entries are q and defect formation energy at zero fermi level, or VBM, but can I know interpretation of third entries that is "1"?
Screenshot 2024-04-12 at 4 40 24 PM

Indirect Band Gap Functionality

Just something to keep in mind for development.

I think it would be good to allow specification of an indirect band gap, as currently only a single (assumed direct) band gap can be provided. I think it should only require a minor update to the code, by using the indirect gap value for the cooled carrier energies. This would extend the functionality of aTLC to indirect gap materials, which would be useful both when assuming step-like absorption (i.e. SQ limit efficiencies) and finite absorption with aTLC.

Also just to note on this point, I think it would be important to be clear in the docstrings/tutorials how the input absorption and band gap values are used (i.e. if the onset of absorption differs from E_gap, is it shifted to match or not? How else is E_gap used etc).

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