pySIMsalabim.experiments package

Submodules

pySIMsalabim.experiments.CV module

Perform capacitance simulations

pySIMsalabim.experiments.CV.MottSchottky_plot(session_path, output_file, xscale='linear', yscale='linear', plot_type=<function errorbar>)

Plot the 1/capacitance^2 against voltage

Parameters:

• session_path (string) – working directory for zimt

• output_file (string) – Filename where the capacitance data is stored

• xscale (string) – Scale of the x-axis. E.g linear or log

• yscale (string) – Scale of the y-axis. E.g linear or log

• plot_type (matplotlib.pyplot) – Type of plot to display

pySIMsalabim.experiments.CV.calc_capacitance(data, del_V, freq)

Calculate the capacitance over the time range

Parameters:

• data (dataFrame) – Pandas dataFrame containing the time, voltage, current density and numerical error in the current density of the tj_file

• del_V (float) – Voltage step that is applied directly after t=0

• freq (float) – Frequency at which the capacitance-voltage measurement is performed

Returns:

• np.array – Array of the capacitance

• np.array – Array of the capacitance error

pySIMsalabim.experiments.CV.calc_capacitance_forOneVoltage(I, errI, time, VStep, freq)

Fourier Decomposition formula which computes the capacitance at frequency freq (Hz) and its complex error Based on S.E. Laux, IEEE Trans. Electron Dev. 32 (10), 2028 (1985), eq. 5b We integrate from 0 to time[imax] at frequency 1/time[imax]

Parameters:

• I (np.array) – Array of currents

• errI (np.array) – Numerical error in calculated currents (output of ZimT)

• time (np.array) – Array with all time positions, from 0 to tmax

• VStep (float) – Voltage step

• imax (integer) – Index of the last timestep/first frequency for which the integrals are calculated

Returns:

• float – Capacitance at frequency f: C(f)

• float – Numerical error in calculated capacitance

pySIMsalabim.experiments.CV.calc_impedance_CV(data, del_V, isToPlot, session_path, zimt_device_parameters, Rseries=0, Rshunt=-1000.0)

Calculate the impedance over the frequency range

Parameters:

• data (dataFrame) – Pandas dataFrame containing the time, voltage, current density and numerical error in the current density of the tj_file

• del_V (float) – Voltage step

• isToPlot (list) – List of array indices that will be used in the plotting

Returns:

• np.array – Array of frequencies

• np.array – Array of the real component of impedance

• np.array – Array of the imaginary component of impedance

• np.array – Array of complex error

• np.array – Array of capacitance

• np.array – Array of conductance

• np.array – Array of error in capacitance

• np.array – Array of error in conductance

pySIMsalabim.experiments.CV.calc_impedance_limit_time(I, errI, time, VStep, imax)

Fourier Decomposition formula which computes the impedance at frequency freq (Hz) and its complex error Based on S.E. Laux, IEEE Trans. Electron Dev. 32 (10), 2028 (1985), eq. 5a, 5b We integrate from 0 to time[imax] at frequency 1/time[imax]

Parameters:

• I (np.array) – Array of currents

• errI (np.array) – Numerical error in calculated currents (output of ZimT)

• time (np.array) – Array with all time positions, from 0 to tmax

• VStep (float) – Voltage step

• imax (integer) – Index of the last timestep/first frequency for which the integrals are calculated

Returns:

• float – Frequency belonging to Z(f)

• complex number – Impedance at frequency f: Z(f)

• complex number – Numerical error in calculated impedance Z(f)

pySIMsalabim.experiments.CV.cap_plot(session_path, output_file, xscale='linear', yscale='linear', plot_type=<function errorbar>)

Plot the capacitance against voltage

Parameters:

• session_path (string) – working directory for zimt

• output_file (string) – Filename where the capacitance data is stored

• xscale (string) – Scale of the x-axis. E.g linear or log

• yscale (string) – Scale of the y-axis. E.g linear or log

• plot_type (matplotlib.pyplot) – Type of plot to display

pySIMsalabim.experiments.CV.create_tVG_CV(V_0, V_max, del_V, V_step, G_frac, tVG_name, session_path, freq, ini_timeFactor, timeFactor)

Create a tVG file for capacitance experiment.

Parameters:

• V_0 (float) – Initial voltage

• V_max (float) – Maximum voltage

• del_V (float) – Voltage step that is applied directly after t=0

• V_step (float) – Voltage difference, determines at which voltages the capacitance is determined

• G_frac (float) – Fractional light intensity

• tVG_name (string) – Name of the tVG file

• session_path (string) – Path of the simulation folder for this session

• freq (float) – Frequency at which the capacitance-voltage measurement is performed

• ini_timeFactor (float) – Constant defining the size of the initial timestep

• timeFactor (float) – Exponential increase of the timestep, to reduce the amount of timepoints necessary. Use values close to 1.

Returns:

A message to indicate the result of the process

Return type:

string

pySIMsalabim.experiments.CV.create_tVG_CV_Rseries(Vint, del_V, G_frac, tVG_name, session_path, freq, ini_timeFactor, timeFactor)

Create a tVG file for capacitance experiment.

Parameters:

• V_int (float) – Adjusted internal voltage to correct for series resistance later

• del_V (float) – Voltage step that is applied directly after t=0

• G_frac (float) – Fractional light intensity

• tVG_name (string) – Name of the tVG file

• session_path (string) – Path of the simulation folder for this session

• freq (float) – Frequency at which the capacitance-voltage measurement is performed

• ini_timeFactor (float) – Constant defining the size of the initial timestep

• timeFactor (float) – Exponential increase of the timestep, to reduce the amount of timepoints necessary. Use values close to 1.

Returns:

A message to indicate the result of the process

Return type:

string

pySIMsalabim.experiments.CV.create_tVG_SS_CV(V_min, V_max, Vstep, G_frac, tVG_name, session_path)

Creates the tVG file for the steady state simulation with only t 0 and V_0

Parameters:

• V_min (float) – Initial voltage

• V_max (float) – Maximum voltage

• del_V (float) – Voltage step that is applied after t=0

• G_frac (float) – Fractional light intensity

• tVG_name (string) – Name of the tVG file

• session_path (string) – Path of the simulation folder for this session

Returns:

A message to indicate the result of the process

Return type:

string

pySIMsalabim.experiments.CV.get_capacitance(data, freq, V_0, V_max, del_V, V_step, session_path, zimt_device_parameters, output_file)

Calculate the capacitance from the simulation result

Parameters:

• data (DataFrame) – DataFrame with the simulation results (tj.dat) file

• freq (float) – Frequency at which the capacitance-voltage measurement is performed

• V_0 (float) – Initial voltage

• V_max (float) – Maximum voltage

• del_V (float) – Voltage step that is applied directly after t=0

• V_step (float) – Voltage difference, determines at which voltages the capacitance is determined

• session_path (string) – working directory for zimt

• output_file (string) – Filename where the capacitance data is stored

Returns:

returns -1 (failed) or 1 (success), including a message

Return type:

integer,string

pySIMsalabim.experiments.CV.plot_capacitance(session_path, output_file='CapVol.dat')

Make a plot of the capacitance against voltage and the Mott-Schottky plot

Parameters:

session_path (string) – working directory for zimt

pySIMsalabim.experiments.CV.run_CV_simu(zimt_device_parameters, session_path, freq, V_min, V_max, V_step, G_frac=1, del_V=0.01, run_mode=False, tVG_name='tVG.txt', output_file='CapVol.dat', tj_name='tj.dat', varFile='none', ini_timeFactor=0.001, timeFactor=1.02, **kwargs)

Create a tVG file and run ZimT with capacitance device parameters

Parameters:

• zimt_device_parameters (string) – Name of the zimt device parameters file

• session_path (string, optional) – working directory for zimt

• freq (float) – Frequency at which the capacitance-voltage measurement is performed

• V_min (float) – Initial voltage

• V_max (float) – Maximum voltage

• V_step (float) – Voltage difference, determines at which voltages the capacitance is determined

• G_frac (float, optional) – Fractional light intensity, by default 1

• del_V (float, optional) – Voltage step that is applied directly after t=0, by default 0.01

• run_mode (bool, optional) – Indicate whether the script is in ‘web’ mode (True) or standalone mode (False). Used to control the console output, by default False

• tVG_name (string, optional) – Name of the tVG file, by default tVG.txt

• output_file (string, optional) – Name of the file where the capacitance data is stored, by default CapVol.dat

• tj_name (string, optional) – Name of the tj file where the capacitance data is stored, by default tj.dat

• varFile (string, optional) – Name of the var file, by default ‘none’

• ini_timeFactor (float, optional) – Constant defining the size of the initial timestep, by default 1e-3

• timeFactor (float, optional) – Exponential increase of the timestep, to reduce the amount of timepoints necessary. Use values close to 1., by default 1.02

Returns:

• CompletedProcess – Output object of with returncode and console output of the simulation

• string – Return message to display on the UI, for both success and failed

pySIMsalabim.experiments.CV.store_capacitance_data(session_path, V, cap, errC, output_file='CapVol.dat')

Save the capacitance & its error in one file called CapVol.dat

Parameters:

• session_path (string) – working directory for zimt

• V (np.array) – Array of frequencies

• cap (np.array) – Array of the capacitance

• errC (np.array) – Array of the capacitance error

• output_file (string) – Filename where the capacitance data is stored

pySIMsalabim.experiments.EQE module

Perform EQE simulations

pySIMsalabim.experiments.EQE.EQE_create_spectrum_files(lambda_array, p, session_path, spectrum_path, tmp_spectrum_path)

Create all the spectrum files with monochromatic peaks at the specified wavelength, with a fixed height set by the number of added photons p. The files are stored in a temporary folder: tmp_spectrum.

Parameters:

• lambda_array (array) – Array with the wavelengths at which the monochromatic peaks will be created.

• p (float) – Number of photons that are added to the irradiance.

• session_path (string) – Path to the session folder where the files must be created.

• spectrum_path (string) – Path to the original spectrum file.

• tmp_spectrum_path (string) – Path to the temporary folder where the modified spectrum files will be stored.

pySIMsalabim.experiments.EQE.calc_EQE(Jext, Jext_err, J0_single, J0_err_single, lambda_array, p)

Calculate the EQE values for the monochromatic peaks at each wavelength. Based on the change in the short-circuit current and the number of added photons.

Parameters:

• Jext (array) – Short-circuit current density for each monochromatic peak.

• Jext_err (array) – Error in the short-circuit current density for each monochromatic peak.

• J0_single (float) – Short-circuit current density for the normal spectrum.

• J0_err_single (float) – Error in the short-circuit current density for the normal spectrum.

• lambda_array (array) – Array with the wavelengths at which the monochromatic peaks were created.

• p (float) – Number of photons that are added to the irradiance.

Returns:

Arrays with the change in short-circuit current density, error in the change in short-circuit currentdensity, monochromatic intensity, EQE values and error in the EQE values.

Return type:

array, array, array, array, array

pySIMsalabim.experiments.EQE.get_CurrDens(JV_file, session_path)

Get the current density and its from the JV_file as stored in the first row. :param JV_file: Name of the file where the JV data is stored. Must be unique for each simulation, by default ‘JV.dat’ :type JV_file: str, optional :param session_path: Path to the session folder where the simulation will run. :type session_path: string

Returns:

Short-circuit current and its error.

Return type:

float, float

pySIMsalabim.experiments.EQE.run_EQE(simss_device_parameters, session_path, spectrum, lambda_min, lambda_max, lambda_step, Vext, output_file='EQE.dat', JV_file_name='JV.dat', varFile='none', remove_dirs=True, parallel=False, max_jobs=3, run_mode=True, **kwargs)

Run the EQE calculation for a given spectrum and external voltage, and save the results in a file.

Parameters:

• simss_device_parameters (string) – Name of the device parameters file.

• session_path (string) – Path to the session folder where the simulation will run.

• spectrum (string) – Path to the original spectrum file.

• lambda_min (float) – Minimum wavelength for the spectrum.

• lambda_max (float) – Maximum wavelength for the spectrum.

• lambda_step (float) – Step size for the wavelength.

• Vext (float) – External voltage at which the simulation will run and the EQE must be calculated.

• output_file (string, optional) – Name of the file where the results will be stored. The file will be stored in the session folder, by default ‘EQE.dat’

• JV_file_name (string, optional) – Name of the JV file. Must be unique for each simulation, by default ‘JV.dat’

• varFile (string, optional) – Name of the var file, by default ‘none’

• remove_dirs (bool, optional) – Remove the temporary directories, by default True

• parallel (bool, optional) – Run the simulations in parallel, by default False

• max_jobs (int, optional) – Maximum number of parallel jobs, by default max(1,os.cpu_count()-1)

• run_mode (bool, optional) – indicate whether the script is in ‘web’ mode (True) or standalone mode (False). Used to control the console output, by default True

• **kwargs (dict) – Additional arguments to be passed to the function.

Returns:

0 if the function runs successfully.

Return type:

int

pySIMsalabim.experiments.JV_steady_state module

Perform steady-state JV simulations

pySIMsalabim.experiments.JV_steady_state.run_SS_JV(simss_device_parameters, session_path, JV_file_name='JV.dat', varFile='none', G_fracs=[], parallel=False, max_jobs=3, run_mode=True, **kwargs)

Parameters:

• simss_device_parameters (string) – Name of the device parameters file.

• session_path (string) – Path to the session folder where the simulation will run.

• JV_file_name (string) – Name of the JV file.

• parallel (bool, optional) – Run the simulations in parallel, by default False

• max_jobs (int, optional) – Maximum number of parallel jobs, by default max(1,os.cpu_count()-1)

• cmd_pars (_type_, optional) – _description_, by default None

• UUID (str, optional) – _description_, by default ‘’

• run_mode (bool, optional) – indicate whether the script is in ‘web’ mode (True) or standalone mode (False). Used to control the console output, by default True

• **kwargs (dict) – Additional arguments to be passed to the function.

Returns:

• int – Exitcode of the simulation.

• str – Message from the simulation.

pySIMsalabim.experiments.hysteresis module

Perform JV hysteresis simulations

pySIMsalabim.experiments.hysteresis.Compare_Exp_Sim_JV(session_path, expJV_Vmin_Vmax, expJV_Vmax_Vmin, rms_mode, direction, tj_file_name='tj.dat')

Calculate the root-mean-square (rms) error of the simulated data compared to the experimental data. The used formulas are described in the Manual (see the variable rms_mode in the section ‘Description of simulated device parameters’).

Parameters:

• session_path (string) – Path of the simulation folder for this session

• expJV_Vmin_Vmax (string) – Name of the file of the forward JV scan

• expJV_Vmax_Vmin (string) – Name of the file of the backward JV scan

• rms_mode (string) – Indicates how the normalised rms error should be calculated: either in linear or logarithmic form

• direction (integer) – Perform a Vmin-Vmax-Vmin (1) or Vmax-Vmin-Vmax scan (-1)

• tj_file_name (dataFrame) – Pandas dataFrame containing the tj output file from ZimT

Returns:

Calculated rms-error

Return type:

Float

pySIMsalabim.experiments.hysteresis.Hysteresis_JV(zimt_device_parameters, session_path, UseExpData, scan_speed, direction, G_frac, tVG_name='tVG.txt', tj_name='tj.dat', varFile='none', run_mode=False, Vmin=0.0, Vmax=0.0, steps=0, expJV_Vmin_Vmax='', expJV_Vmax_Vmin='', rms_mode='lin', **kwargs)

Create a tVG file and perform a JV hysteresis experiment.

Parameters:

• zimt_device_parameters (string) – name of the zimt device parameters file

• session_path (string) – working directory for zimt

• UseExpData (integer) – If 1, use experimental JV curves. If 0, Use Vmin, Vmax as boundaries

• scan_speed (float) – Voltage scan speed [V/s]

• direction (integer) – Perform a forward-backward (1) or backward-forward scan (-1).

• G_frac (float) – Device Parameter | Fractional generation rate

• run_mode (bool, optional) – Indicate whether the script is in ‘web’ mode (True) or standalone mode (False). Used to control the console output, by default False

• tVG_name (string, optional) – Device Parameter | Name of the tVG file, by default ‘tVG.txt’

• tj_name (string, optional) – Name of the tj file, by default ‘tj.dat’

• varFile (string, optional) – Name of the var file, by default ‘none’

• run_mode – indicate whether the script is in ‘web’ mode (True) or standalone mode (False). Used to control the console output, by default False

• Vmin (float, optional) – Left voltage boundary, by default 0.0

• Vmax (float, optional) – Right voltage boundary, by default 0.0

• steps (int, optional) – Number of time steps, by default 0

• expJV_Vmin_Vmax (str, optional) – file name of the first expJV curve, by default ‘’

• expJV_Vmax_Vmin (str, optional) – file name of the second expJV curve, by default ‘’

• rms_mode (str, optional) – Either ‘lin’ or ‘log’ to specify how the rms error is calculated

Returns:

• CompletedProcess – Output object of with returncode and console output of the simulation

• string – Return message to display on the UI, for both success and failed

• dict – Dictionary containing the special output values of the simulation. In this case, the rms error (‘rms’) and the hysteresis index (‘hyst_index’)

pySIMsalabim.experiments.hysteresis.build_tVG_arrays(Vmin, Vmax, scan_speed, direction, steps, G_frac)

Build the Arrays for time, voltage and Generation rate for a hysteresis experiment.

Parameters:

• Vmin (float) – minimum voltage

• Vmax (float) – maximum voltage

• scan_speed (float) – Voltage scan speed [V/s]

• direction (integer) – Perform a Vmin-Vmax-Vmin (1) or Vmax-Vmin-Vmax scan (-1)

• steps (integer) – Number of time steps

• G_frac (float) – Device Parameter | Fractional Generation rate

Returns:

• np.array – Array of time points

• np.array – Array of voltages

• np.array – Array of generation rates

pySIMsalabim.experiments.hysteresis.build_tVG_arrays_log(Vmin, Vmax, scan_speed, direction, steps, G_frac, Vminexpo=0.01)

Build the Arrays for time, voltage and Generation rate for a hysteresis experiment with an exponential voltage sweep.

Parameters:

• Vmin (float) – minimum voltage

• Vmax (float) – maximum voltage

• scan_speed (float) – Voltage scan speed [V/s]

• direction (integer) – Perform a Vmin-Vmax-Vmin (1) or Vmax-Vmin-Vmax scan (-1)

• steps (integer) – Number of time steps

• G_frac (float) – Device Parameter | Fractional Generation rate

• Vminexpo (float) – Voltage at which the exponential voltage steps start if Vmin or Vmax is 0

Returns:

• np.array – Array of time points

• np.array – Array of voltages

• np.array – Array of generation rates

pySIMsalabim.experiments.hysteresis.calc_hysteresis_index(session_path, tj_file_name='tj.dat', tVG_file_ame='tVG.txt', plot_hyst_index=False)

Calculate the hysteresis index from the simulated JV curve using the difference area between the forward and backward scan

Parameters:

• session_path (string) – working directory for zimt

• tj_file_name (string) – Name of the tj file

• tVG_file_ame (string) – Name of the tVG file

• plot_hyst_index (bool) – If True, plot the JV curves with the normalisation and difference area

Returns:

Hysteresis index

Return type:

float

pySIMsalabim.experiments.hysteresis.concatJVs(session_path, expJV_Vmin_Vmax, expJV_Vmax_Vmin, direction)

Put the experimental forward and backward JV arrays together

Parameters:

• session_path (string) – working directory for zimt

• expJV_Vmin_Vmax (string) – Name of the file of the forward JV scan

• expJV_Vmax_Vmin (string) – Name of the file of the backward JV scan

• direction (integer) – Perform a Vmin-Vmax-Vmin (1) or Vmax-Vmin-Vmax scan (-1)

Returns:

Array of current and voltage of experimental JV

Return type:

np.array

pySIMsalabim.experiments.hysteresis.create_tVG_hysteresis(session_path, Vmin, Vmax, scan_speed, direction, steps, G_frac, tVG_name, **kwargs)

Create a tVG file for hysteresis experiments.

Parameters:

• session_path (string) – working directory for zimt

• Vmin (float) – Left voltage boundary

• Vmax (float) – Right voltage boundary

• scan_speed (float) – Voltage scan speed [V/s]

• direction (integer) – Perform a Vmin-Vmax-Vmin (1) or Vmax-Vmin-Vmax scan (-1)

• steps (integer) – Number of time steps

• G_frac (float) – Device Parameter | Fractional Generation rate

• tVG_name (string) – Device Parameter | Name of the tVG file

• **kwargs (dict) – Additional keyword arguments

Returns:

• integer – Value to indicate the result of the process

• string – A message to indicate the result of the process

pySIMsalabim.experiments.hysteresis.plot_hysteresis_JV(session_path, path2file='tj.dat')

Plot the hysteresis JV curve

Parameters:

• session_path (string) – working directory for zimt

• path2file (string) – Path to the tj file

Returns:

Axes object for the plot

Return type:

Axes

pySIMsalabim.experiments.hysteresis.read_Exp_JV(session_path, expJV_Vmin_Vmax, expJV_Vmax_Vmin)

Read experimental forward and backward JV files

Parameters:

• session_path (string) – working directory for zimt

• expJV_Vmin_Vmax (string) – Name of the file of the forward JV scan

• expJV_Vmax_Vmin (string) – Name of the file of the backward JV scan

Returns:

• np.array – Array of current and voltage of experimental JV from Vmin to Vmax

• np.array – Array of current and voltage of experimental JV from Vmax to Vmin

pySIMsalabim.experiments.hysteresis.read_tj_file(session_path, tj_file_name='tj.dat')

Read relevant parameters for admittance of the tj file

Parameters:

• session_path (string) – Path of the simulation folder for this session

• data_tj (dataFrame) – Pandas dataFrame containing the tj output file from ZimT

Returns:

Pandas dataFrame of the tj_file containing the time, current density, numerical error in the current density and the photogenerated current density

Return type:

DataFrame

pySIMsalabim.experiments.hysteresis.tVG_exp(session_path, expJV_Vmin_Vmax, expJV_Vmax_Vmin, scan_speed, direction, G_frac, tVG_name)

Create a tVG file for hysteresis experiments where Vext is the same as the voltages in the experimental JV file

Parameters:

• session_path (string) – working directory for zimt

• expJV_Vmin_Vmax (string) – Name of the file of the Vmin-Vmax JV scan

• expJV_Vmax_Vmin (string) – Name of the file of the Vmax-Vmin JV scan

• scan_speed (float) – Voltage scan speed [V/s]

• direction (integer) – Perform a Vmin-Vmax-Vmin (1) or Vmax-Vmin-Vmax scan (-1)

• G_frac (float) – Fractional Generation rate

• tVG_name (string) – Name of the tVG file

Returns:

• integer – Value to indicate the result of the process

• string – A message to indicate the result of the process

pySIMsalabim.experiments.impedance module

Perform impedance simulations

pySIMsalabim.experiments.impedance.Bode_plot(session_path, output_file, xscale='log', yscale_1='linear', yscale_2='linear', plot_type=<function errorbar>)

Plot the real and imaginary part of the impedance against frequency

Parameters:

• session_path (string) – working directory for zimt

• xscale (string) – Scale of the x-axis. E.g linear or log

• yscale_ax1 (string) – Scale of the left y-axis. E.g linear or log

• yscale_ax2 (string) – Scale of the right y-axis. E.g linear or log

pySIMsalabim.experiments.impedance.Capacitance_plot(session_path, output_file, xscale='log', yscale='linear')

Plot the capacitance against frequency

Parameters:

• session_path (string) – working directory for zimt

• xscale (string) – Scale of the x-axis. E.g linear or log

• yscale (string) – Scale of the y-axis. E.g linear or log

pySIMsalabim.experiments.impedance.Nyquist_plot(session_path, output_file, xscale='linear', yscale='linear', plot_type=<function errorbar>)

Plot the real and imaginary part of the impedance against each other

Parameters:

• session_path (string) – working directory for zimt

• xscale (string) – Scale of the x-axis. E.g linear or log

• yscale (string) – Scale of the y-axis. E.g linear or log

pySIMsalabim.experiments.impedance.calc_impedance(data, del_V, isToPlot, session_path, zimt_device_parameters, Rseries=0, Rshunt=-1000.0)

Calculate the impedance over the frequency range

Parameters:

• data (dataFrame) – Pandas dataFrame containing the time, voltage, current density and numerical error in the current density of the tj_file

• del_V (float) – Voltage step

• isToPlot (list) – List of array indices that will be used in the plotting

Returns:

• np.array – Array of frequencies

• np.array – Array of the real component of impedance

• np.array – Array of the imaginary component of impedance

• np.array – Array of complex error

• np.array – Array of capacitance

• np.array – Array of conductance

• np.array – Array of error in capacitance

• np.array – Array of error in conductance

pySIMsalabim.experiments.impedance.calc_impedance_limit_time(I, errI, time, VStep, imax)

Fourier Decomposition formula which computes the impedance at frequency freq (Hz) and its complex error Based on S.E. Laux, IEEE Trans. Electron Dev. 32 (10), 2028 (1985), eq. 5a, 5b We integrate from 0 to time[imax] at frequency 1/time[imax]

Parameters:

• I (np.array) – Array of currents

• errI (np.array) – Numerical error in calculated currents (output of ZimT)

• time (np.array) – Array with all time positions, from 0 to tmax

• VStep (float) – Voltage step

• imax (integer) – Index of the last timestep/first frequency for which the integrals are calculated

Returns:

• float – Frequency belonging to Z(f)

• complex number – Impedance at frequency f: Z(f)

• complex number – Numerical error in calculated impedance Z(f)

pySIMsalabim.experiments.impedance.create_tVG_SS(V_0, G_frac, tVG_name, session_path)

Creates the tVG file for the steady state simulation with only t 0 and V_0

Parameters:

• V_0 (float) – Voltage at t=0

• del_V (float) – Voltage step that is applied after t=0

• G_frac (float) – Fractional light intensity

• tVG_name (string) – Name of the tVG file

• session_path (string) – Path of the simulation folder for this session

Returns:

A message to indicate the result of the process

Return type:

string

pySIMsalabim.experiments.impedance.create_tVG_impedance(V_0, del_V, G_frac, tVG_name, session_path, f_min, f_max, ini_timeFactor, timeFactor)

Create a tVG file for impedance experiments.

Parameters:

• V_0 (float) – Voltage at t=0

• del_V (float) – Voltage step that is applied after t=0

• G_frac (float) – Fractional light intensity

• tVG_name (string) – Name of the tVG file

• session_path (string) – Path of the simulation folder for this session

• f_min (float) – Minimum frequency

• f_max (float) – Maximum frequency

• ini_timeFactor (float) – Constant defining the size of the initial timestep

• timeFactor (float) – Exponential increase of the timestep, to reduce the amount of timepoints necessary. Use values close to 1.

Returns:

A message to indicate the result of the process

Return type:

string

pySIMsalabim.experiments.impedance.create_tVG_tolDens(V_0, del_V, ini_timeFactor, f_min, f_max, G, tVG_name, session_path)

Creates the tVG file for the steady state simulation with only t 0 and V_0

Parameters:

• V_0 (float) – Voltage at t=0

• del_V (float) – Voltage step that is applied after t=0

• G_frac (float) – Fractional light intensity

• tVG_name (string) – Name of the tVG file

• session_path (string) – Path of the simulation folder for this session

Returns:

A message to indicate the result of the process

Return type:

string

pySIMsalabim.experiments.impedance.get_impedance(data, f_min, f_max, f_steps, del_V, session_path, output_file, zimt_device_parameters, Rseries=0, Rshunt=-1000.0)

Calculate the impedance from the simulation result

Parameters:

• data (DataFrame) – DataFrame with the simulation results (tj.dat) file

• f_min (float) – Minimum frequency

• f_max (float) – Maximum frequency

• f_steps (float) – Frequency step

• del_V (float) – Voltage step

• session_path (string) – working directory for zimt

• output_file (string) – name of the file where the impedance data is stored

Returns:

returns -1 (failed) or 1 (success), including a message

Return type:

integer,string

pySIMsalabim.experiments.impedance.get_tolDens(zimt_device_parameters, session_path, f_min, f_max, V_0, G_frac, del_V, run_mode, tVG_name, tj_name, varFile, ini_timeFactor, dum_str, cmd_pars)

Calculate the tolerance of the density solver, to ensure a reliable impedance spectrum

Parameters:

• zimt_device_parameters (string) – Name of the zimt device parameters file

• session_path (string) – Working directory for zimt

• f_min (float) – Minimum frequency

• f_max (float) – Maximum frequency

• V_0 (float) – Voltage at t=0

• G_frac (float) – Fractional light intensity

• del_V (float) – Voltage step

• run_mode (bool) – Indicate whether the script is in ‘web’ mode (True) or standalone mode (False). Used to control the console output

• tVG_name (string) – Name of the tVG file

• tj_name (string) – Name of the tj file

• varFile (string) – Name of the var file

• ini_timeFactor (float) – Constant defining the size of the initial timestep

• dum_str (string) – dummy string with UUID string to append to the file names

• cmd_pars (list) – List of dictionaries with the command line parameters

Returns:

• integer – Return code of the simulation, 0 if successful, -1 if one of the steps failed else the return code of the simulation

• string – Return message to display on the UI in case of failure

• float – Tolerance of the density solver. If failed, returns None

pySIMsalabim.experiments.impedance.plot_impedance(session_path, output_file='freqZ.dat')

Make a Bode and Nyquist plot of the impedance

Parameters:

session_path (string) – working directory for zimt

pySIMsalabim.experiments.impedance.run_impedance_simu(zimt_device_parameters, session_path, f_min, f_max, f_steps, V_0, G_frac=1, del_V=0.01, run_mode=False, tVG_name='tVG.txt', output_file='freqZ.dat', tj_name='tj.dat', varFile='none', ini_timeFactor=0.001, timeFactor=1.02, **kwargs)

Create a tVG file and run ZimT with impedance device parameters

Parameters:

• zimt_device_parameters (string) – Name of the zimt device parameters file

• session_path (string) – Working directory for zimt

• f_min (float) – Minimum frequency

• f_max (float) – Maximum frequency

• f_steps (float) – Frequency step

• V_0 (float) – Voltage at t=0

• G_frac (float, optional) – Fractional light intensity, by default 1

• del_V (float, optional) – Voltage step, by default 0.01

• run_mode (bool, optional) – Indicate whether the script is in ‘web’ mode (True) or standalone mode (False). Used to control the console output, by default False

• tVG_name (string, optional) – Name of the tVG file, by default tVG.txt

• output_file (string, optional) – Name of the file where the impedance data is stored, by default freqZ.dat

• tj_name (string, optional) – Name of the tj file where the impedance data is stored, by default tj.dat

• varFile (string, optional) – Name of the var file, by default ‘none’

• ini_timeFactor (float, optional) – Constant defining the size of the initial timestep, by default 1e-3

• timeFactor (float, optional) – Exponential increase of the timestep, to reduce the amount of timepoints necessary. Use values close to 1., by default 1.02

Returns:

• CompletedProcess – Output object of with returncode and console output of the simulation

• string – Return message to display on the UI, for both success and failed

pySIMsalabim.experiments.impedance.store_impedance_data(session_path, freq, ReZ, ImZ, errZ, C, G, errC, errG, output_file)

Save the frequency, real & imaginary part of the impedance & impedance error in one file called freqZ.dat

Parameters:

• session_path (string) – working directory for zimt

• freq (np.array) – Array of frequencies

• ReZ (np.array) – Array of the real component of impedance

• ImZ (np.array) – Array of the imaginary component of impedance

• errZ (np.array) – Array of complex error

• C (np.array) – Array of capacitance

• G (np.array) – Array of conductance

• errC (np.array) – Array of error in capacitance

• errG (np.array) – Array of error in conductance

pySIMsalabim.experiments.imps module

Perform Intensity-Modulated Photocurrent Spectroscopy (IMPS) simulations

pySIMsalabim.experiments.imps.ColeCole_plot(session_path, output_file, xscale='linear', yscale='linear', plot_type=<function errorbar>)

Plot the Cole-Cole plot with the real and imaginary part of the admittance against frequency

Parameters:

• session_path (string) – working directory for zimt

• output_file (string) – Filename where the admittance data is stored

• xscale (string) – Scale of the x-axis. E.g linear or log

• yscale (string) – Scale of the y-axis. E.g linear or log

• plot_type (matplotlib.pyplot) – Type of plot to display

pySIMsalabim.experiments.imps.IMPS_plot(session_path, output_file, xscale='log', yscale='log', plot_type=<function plot>)

Plot the real and imaginary part of the admittance against frequency

Parameters:

• session_path (string) – working directory for zimt

• xscale (string) – Scale of the x-axis. E.g linear or log

• yscale_ax1 (string) – Scale of the left y-axis. E.g linear or log

• yscale_ax2 (string) – Scale of the right y-axis. E.g linear or log

pySIMsalabim.experiments.imps.calc_IMPS(data, isToPlot)

Calculate the admittance over the frequency range

Parameters:

• data (dataFrame) – Pandas dataFrame containing the time, current density, numerical error in the current density and the photogenerated current density of the tj_file

• isToPlot (list) – List of array indices that will be used in the plotting

Returns:

• np.array – Array of frequencies

• np.array – Array of the real component of admittance

• np.array – Array of the imaginary component of admittance

• np.array – Array of complex error

pySIMsalabim.experiments.imps.calc_IMPS_limit_time(I, errI, time, imax)

Fourier Decomposition formula which computes the admittance at frequency freq (Hz) and its complex error Based on S.E. Laux, IEEE Trans. Electron Dev. 32 (10), 2028 (1985), eq. 5a, 5b We integrate from 0 to time[imax] at frequency 1/time[imax]

Parameters:

• I (np.array) – Array of currents

• errI (np.array) – Numerical error in calculated currents (output of ZimT)

• time (np.array) – Array with all time positions, from 0 to tmax

• imax (integer) – Index of the last timestep/first frequency for which the integrals are calculated

Returns:

• float – Frequency belonging to Y(f)

• complex number – Admittance at frequency f: Y(f)

• complex number – Numerical error in calculated admittance Y(f)

pySIMsalabim.experiments.imps.create_tVG_IMPS(V, G_frac, del_G, tVG_name, session_path, f_min, f_max, ini_timeFactor, timeFactor)

Create a tVG file for IMPS experiments.

Parameters:

• V (float) – Voltage, the voltage is constant over the whole time range

• G_frac (float) – Fractional light intensity

• del_G (float) – Applied generation rate increase at t=0

• tVG_name (string) – Name of the tVG file

• session_path (string) – Path of the simulation folder for this session

• f_min (float) – Minimum frequency

• f_max (float) – Maximum frequency

• ini_timeFactor (float) – Constant defining the size of the initial timestep

• timeFactor (float) – Exponential increase of the timestep, to reduce the amount of timepoints necessary. Use values close to 1.

Returns:

A message to indicate the result of the process

Return type:

string

pySIMsalabim.experiments.imps.get_IMPS(data, f_min, f_max, f_steps, session_path, output_file)

Calculate the IMPS from the simulation result

Parameters:

• data (DataFrame) – DataFrame with the simulation results (tj.dat) file

• f_min (float) – Minimum frequency

• f_max (float) – Maximum frequency

• f_steps (float) – Frequency step

• session_path (string) – working directory for zimt

• output_file (string) – name of the file where the IMPS data is stored

Returns:

returns -1 (failed) or 1 (success), including a message

Return type:

integer,string

pySIMsalabim.experiments.imps.plot_IMPS(session_path, output_file='freqY.dat')

Plot admittance of IMPS

Parameters:

session_path (string) – working directory for zimt

pySIMsalabim.experiments.imps.run_IMPS_simu(zimt_device_parameters, session_path, f_min, f_max, f_steps, V, G_frac, GStep=0.05, run_mode=False, tVG_name='tVG.txt', output_file='freqY.dat', tj_name='tj.dat', varFile='none', ini_timeFactor=0.001, timeFactor=1.02, **kwargs)

Create a tVG file and run ZimT with admittance device parameters

Parameters:

• zimt_device_parameters (string) – Name of the zimt device parameters file

• session_path (string) – Path of the simulation folder for this session

• f_min (float) – Minimum frequency

• f_max (float) – Maximum frequency

• f_steps (float) – Frequency step

• V (float) – Voltage, the voltage is constant over the whole time range

• G_frac (float) – Fractional light intensity

• GStep (float, optional) – Applied generation rate increase at t=0, by default 0.05

• run_mode (bool, optional) – Indicate whether the script is in ‘web’ mode (True) or standalone mode (False). Used to control the console output, by default False

• tVG_name (string, optional) – Name of the tVG file, by default tVG.txt

• output_file (string, optional) – Name of the file where the admittance data is stored, by default freqY.dat

• tj_name (string, optional) – Name of the tj file where the admittance data is stored, by default tj.dat

• varFile (string, optional) – Name of the var file, by default ‘none’

• ini_timeFactor (float, optional) – Constant defining the size of the initial timestep, by default 1e-3

• timeFactor (float, optional) – Exponential increase of the timestep, to reduce the amount of timepoints necessary. Use values close to 1., by default 1.02

Returns:

• CompletedProcess – Output object of with returncode and console output of the simulation

• string – Return message to display on the UI, for both success and failed

pySIMsalabim.experiments.imps.store_IMPS_data(session_path, freq, ReY, ImY, errY, output_file)

Save the frequency, real & imaginary part of the admittance & its error in one file called freqY.dat

Parameters:

• session_path (string) – working directory for zimt

• freq (np.array) – Array of frequencies

• ReY (np.array) – Array of the real component of admittance

• ImY (np.array) – Array of the imaginary component of admittance

• errY (np.array) – Array of complex error in admittance

Module contents