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 &
- absorption_coefficient(dielectric)[source]
Calculate the optical absorption coefficient from an input set of pymatgen vasprun dielectric constant data.
- Parameters:
dielectric (list) – 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)
- matrix_eigvals(matrix)[source]
Calculate the eigenvalues of a matrix.
- Parameters:
matrix (np.array) – The matrix to diagonalise.
- Returns:
Array of the matrix eigenvalues.
- Return type:
(np.array)
- parse_dielectric_data(data)[source]
Convert a set of 2D vasprun formatted dielectric data to the eigenvalues of each corresponding 3x3 symmetric numpy matrices.
- Parameters:
data (list) – 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)
- 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.
- 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.
- Parameters:
xx (float) – xx component of the matrix.
yy (float) – yy component of the matrix.
zz (float) – zz component of the matrix.
xy (float) – xy component of the matrix.
yz (float) – yz component of the matrix.
xz (float) – xz component of the matrix.
- Returns:
The matrix, as a 3x3 numpy array.
- Return type:
(np.array)