pymatgen.analysis.solar.slme module¶
Calculate spectroscopy limited maximum efficiency (SLME) given dielectric function data
Forked and adjusted from : https://github.com/usnistgov/jarvis
- References: 1) https://doi.org/10.1021/acs.chemmater.9b02166 &
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absorption_coefficient(dielectric)[source]¶ Calculate the optical absorption coefficient from an input set of pymatgen vasprun dielectric constant data. :param dielectric: A list containing the dielectric response function
in the pymatgen vasprun format. | element 0: list of energies | element 1: real dielectric tensors, in
[xx, yy, zz, xy, xz, yz]format. | element 2: imaginary dielectric tensors, in[xx, yy, zz, xy, xz, yz]format.- Returns
absorption coefficient using eV as frequency units (cm^-1).
- Return type
(np.array)
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matrix_eigvals(matrix)[source]¶ Calculate the eigenvalues of a matrix. :param matrix: The matrix to diagonalise. :type matrix: np.array
- Returns
Array of the matrix eigenvalues.
- Return type
(np.array)
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parse_dielectric_data(data)[source]¶ Convert a set of 2D vasprun formatted dielectric data to the eigenvalues of each corresponding 3x3 symmetric numpy matrices. :param data: length N list of dielectric data. Each entry should be
a list of
[xx, yy, zz, xy, xz, yz ]dielectric tensor elements.- Returns
- a Nx3 numpy array. Each row contains the eigenvalues
for the corresponding row in data.
- Return type
(np.array)
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slme(material_energy_for_absorbance_data, material_absorbance_data, material_direct_allowed_gap, material_indirect_gap, thickness=5e-05, temperature=293.15, absorbance_in_inverse_centimeters=False, cut_off_absorbance_below_direct_allowed_gap=True, plot_current_voltage=False)[source]¶ Calculate the SLME
- Parameters
material_energy_for_absorbance_data – energy grid for absorbance data
material_absorbance_data – absorption coefficient in m^-1
material_direct_allowed_gap – direct bandgap in eV
material_indirect_gap – indirect bandgap in eV
thickness – thickness of the material in m
temperature – working temperature in K
absorbance_in_inverse_centimeters – whether the absorbance data is in the unit of cm^-1
cut_off_absorbance_below_direct_allowed_gap – whether to discard all absorption below bandgap
plot_current_voltage – whether to plot the current-voltage curve
- Returns
The calculated maximum efficiency.
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to_matrix(xx, yy, zz, xy, yz, xz)[source]¶ Convert a list of matrix components to a symmetric 3x3 matrix. Inputs should be in the order xx, yy, zz, xy, yz, xz. :param xx: xx component of the matrix. :type xx: float :param yy: yy component of the matrix. :type yy: float :param zz: zz component of the matrix. :type zz: float :param xy: xy component of the matrix. :type xy: float :param yz: yz component of the matrix. :type yz: float :param xz: xz component of the matrix. :type xz: float
- Returns
The matrix, as a 3x3 numpy array.
- Return type
(np.array)