pymatgen.analysis.structure_prediction.dopant_predictor module

Predicting potential dopants

get_dopants_from_shannon_radii(bonded_structure, num_dopants=5, match_oxi_sign=False)[source]

Get dopant suggestions based on Shannon radii differences.

Parameters:

  • bonded_structure (StructureGraph) – A pymatgen structure graph decorated with oxidation states. For example, generated using the CrystalNN.get_bonded_structure() method.

  • num_dopants (int) – The number of suggestions to return for n- and p-type dopants.

  • match_oxi_sign (bool) – Whether to force the dopant and original species to have the same sign of oxidation state. E.g. If the original site is in a negative charge state, then only negative dopants will be returned.

Returns:

Dopant suggestions, given as a dictionary with keys “n_type” and “p_type”. The suggestions for each doping type are given as a list of dictionaries, each with they keys:

  • ”radii_diff”: The difference between the Shannon radii of the species.

  • ”dopant_spcies”: The dopant species.

  • ”original_species”: The substituted species.

Return type:

(dict)

get_dopants_from_substitution_probabilities(structure, num_dopants=5, threshold=0.001, match_oxi_sign=False)[source]

Get dopant suggestions based on substitution probabilities.

Parameters:

  • structure (Structure) – A pymatgen structure decorated with oxidation states.

  • num_dopants (int) – The number of suggestions to return for n- and p-type dopants.

  • threshold (float) – Probability threshold for substitutions.

  • match_oxi_sign (bool) – Whether to force the dopant and original species to have the same sign of oxidation state. E.g. If the original site is in a negative charge state, then only negative dopants will be returned.

Returns:

Dopant suggestions, given as a dictionary with keys “n_type” and “p_type”. The suggestions for each doping type are given as a list of dictionaries, each with they keys:

  • ”probability”: The probability of substitution.

  • ”dopant_species”: The dopant species.

  • ”original_species”: The substituted species.

Return type:

(dict)