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Avoid using old input-fermi.dat files #6

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kavanase opened this issue Feb 20, 2025 · 0 comments
Open

Avoid using old input-fermi.dat files #6

kavanase opened this issue Feb 20, 2025 · 0 comments
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enhancement New feature or request

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@kavanase
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I've mentioned this before, but noting here as it's come up again. The approach of having to create an input-fermi.dat file to then run a SC-Fermi process internally in TLC is:

  • A significant burden on the user to create this file, which has a unique format not used elsewhere, particularly for lower symmetry systems with many defects.
  • Confusing, as some users have expected they only needed to input the recombination-active defects to this (I will add a note to clarify this) which can give nonsense/inaccurate results.
  • Possibly inaccurate in a lot of cases, due to poor numerical convergence, improper degeneracy handling, fixed defect grouping, non-customisable with other thermodynamic constraints (e.g. T-dependent gap/chemical potentials, fixed impurity concentrations...), no site competition for high concentration defects etc, all of which are handled in doped's thermodynamics methods.
  • Slower
  • Prevents easy looping over different conditions, as in e.g. Wang et al. Joule 2024 Fig 5

It would be much better if the user could provide known defect concentrations / sc Fermi level (e.g. from doped or otherwise) to avoid this step and its associated issues. And/or, if a doped DefectThermodynamics object could be provided, which has all the required info readily available in simple convenience methods to (optionally) replace this part of the code

@kavanase kavanase added the enhancement New feature or request label Feb 20, 2025
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