This document is intended to act as a guide to the contents of this data package. A folder is provided for each figure in both the main article and supplementary information. Within each folder is a data folder containing all the data displayed in that figure. Also included is the python script used to generate the parts of the figure containing numerical data.
Please note that where figures contained data republished with permission from a third-party (3, 5, 6, S33), this data has been removed from both the data folder and the figure files included in this repository.
For information regarding experimental protocols and data analysis methods, please refer to the methods section and supplementary information for the publication.
Contents
Index
Within each data folder are a series of .csv files containing numerical data. The index below indicates what data is included in each file and where it appears on the final figure.
Main Article
diftes thin film and pentacene single crystal characterisation
- diftes.cdx is the ChemDraw file for the diftes molecule shown in panel a.
- diF-TES-ADT_abs_RT.csv contains the room temperature ground state absorption data for a diftes thin film and corresponds to the blue line in panel c.
- diF-TES-ADT_pl.csv contains steady-state PL data for a diftes film at room temperature and 100K. These are shown by the red and green lines respectively in panel c.
- pentacene.cdx is the ChemDraw file for the pentacene molecule shown in panel d.
- pentacene_abs_RT.csv contains the room temperature polarised absorption data for pentacene single crystal 1 shown in panel f.
triplet-pair emission in diftes
- diF-TES-ADT_spectra_100K_10e18cm3.csv contains normalised time-gated PL spectra of a diftes film at 100K. Time ranges over which the PL was integrated are indicated in the column headings. The excitation density provided per pulse was 1018 cm-3.
TRPL of diftes at 100K
- diF-TES-ADT_100K_1eXXcm3_MCR-ALS_kinetics.csv contains the kinetics (normalised at 4ns) of the 1(TT) PL spectral component extracted via MCR-ALS for the diftes film at 100K. The excitation density is indicated in the filename (XX=17,18,19). These are plotted as blue markers in panel d.
- diF-TES-ADT_100K_1eXXcm3_MCR-ALS_spectra.csv contains the S1 and 1(TT) PL spectral components extracted via MCR-ALS for the diftes film at 100K. The excitation density is indicated in the filename (XX=17,18,19). These are plotted as red and blue lines to the right of the false colour maps.
- diF-TES-ADT_100K_1eXXcm3_TRPL.csv contains the full TRPL matrix for the diftes film at 100K. The excitation density is indicated in the filename (XX=17,18,19). These are plotted as false colour maps in panels a, b and c.
excited state dynamics in diftes
- diF-TES-ADT_100K_T_Tmodel.csv contains the normalised simulated populations of (T..T) at the three different excitation densities specified in the column headings. Plotted as green lines in panel b.
- diF-TES-ADT_100K_T1model.csv contains the normalised simulated populations of T1 at the three different excitation densities specified in the column headings. Plotted as purple lines in panel b.
- diF-TES-ADT_100K_TTmodel.csv contains the normalised simulated populations of 1(TT) at the three different excitation densities specified in the column headings. Plotted as red lines in panel b.
- diF-TES-ADT_excimer_spectra_250K_1e17cm3.csv contains the spectrum of the excimer at 20ns. The temperature was 250K and the excitation density was 1017 cm-3. This spectrum was obtained by subtracting the spectrum at 500ns from that at 20ns, having normalised both to the S1 peak, which doesn't spectrally overlap with the excimer. Plotted as a black dotted line in panel d.
- diF-TES-ADT_MCR-ALS_TTkinetics_100K contains the measured kinetics (normalised at 4ns) of the 1(TT) PL spectral component extracted via MCR-ALS for the diftes film at 100K. The three different excitation densities are specified in the column headings. Plotted as blue markers in panel b.
- mfe.csv contains the measured magnetic field effect, ΔPL/PL, of a drop-cast diftes crystal at room temperature for delay times of 20-30ns and 100-200ns. These are plotted as percentages with blue and orange markers respectively in panel c.
- mfe_errors.csv contains the errors associated with the measured values in mfe.csv. These were calculated from the differences in the measured PL when sweeping up and down in magnetic field. These are plotted as error bars in panel c.
- simulations_20_30.csv contains the simulated magnetic field effect for the 20-30ns time range. This is plotted as a solid blue line in panel c.
- simulations_100_200.csv contains the simulated magnetic field effect for the 100-200ns time range. This is plotted as a dashed orange line in panel c.
PL spectra of pentacene single crystals
- pentacene_crystal2_spectra.csv contains the normalised PL spectra for pentacene single crystal 2 at time ranges of 0-2ns and 32-64ns. Also included in the file are smoothed data representing a rolling mean. These are all plotted in panel a as red (0-2ns) and blue (32-64ns) solid (raw) and dashed (smooth) lines.
- pentacene_crystal3_spectra.csv contains the normalised PL spectrum for pentacene single crystal 3 at a time range of 20-50ns. Also included in the file is data representing a rolling mean. These are both plotted in panel a as green solid (raw) and dashed (smooth) lines.
- pentacene_crystal2_spectra_energy.csv contains the same raw data as pentacene_crystal2_spectra.csv, but converted to an energy scale taking into account the Jacobian transformation. These are plotted as faint red (0-2ns) and blue (32-64ns) solid lines in panel c.
- FranckCondon_model.csv contains the simulated Franck-Condon vibronic progression (column name FC) plotted as a dashed black line in panel c. Also included, but not plotted, is the same progression with suppressed 0-0 (column name FC_sup0). For the calculation, the following parameters were used:
- vibrational energy: 0.1463 eV
- Huang Rhys parameter: 0.639
- 0-0 energy: 1.663 eV
- Gaussian broadening: 0.053 eV
TRPL of pentacene single crystals
- XXns_fluence.csv contains the dependence of the pentacene single crystal 2 PL at 77K on pulse energy, for 690nm and 750nm. Columns with errors are also included; the errors were calculated from the noise in a 10nm spectral window around the central wavelength. The time range over which the PL was collected is indicated by XX in the filename. The data at 750nm are plotted as blue markers and error bars in panel e.
- pentacene_crystal2_kinetic_slices.csv contains the dependence of the pentacene single crystal 2 PL at 77K on time, normalised at 1ns, for 690nm and 750nm. Columns with errors are also included; the errors were calculated from the noise in a 10nm spectral window around the central wavelength. The pulse energy was 44µJcm-2. These data are plotted as red (690nm) and blue (750nm) markers and error bars in panel d.
- pentacene_crystal2_kinetics.csv contains the full TRPL dataset for pentacene single crystal 2 at 77K, normalised at 1ns. The pulse energy was 44µJcm-2. This dataset is plotted as a false colour map in panel c.
- Poletayev2014_nsTA_simulation.csv contains the simulated triplet transient absorption signal (1(TT) + T1) plotted as solid lines in panel b. Columns headings give the pulse energy in µJcm-2. The leftmost column is time in ns.
- Poletayev2014_psTA_simulation.csv contains the simulated triplet transient absorption signal (1(TT) + T1) plotted as solid lines in panel a. Columns headings give the pulse energy in µJcm-2. The leftmost column is time in ps.
- simulated_TT_fluence.csv contains the simulated dependence of the 1(TT) PL on excitation pulse energy for the four different time ranges measured in experiment. These are plotted as black dashed lines in panel e.
- TT_simulation_kinetics.csv contains the simulated 1(TT) PL dynamics plotted as a dashed black line in panel d.
GIWAXS analysis and AFM image of a diftes thin film
- measured_corrected.csv contains the corrected diftes GIWAXS linecut data for the various χ angle integrations plotted in panel b.
- simulations.csv contains the simulated powder diffraction patterns for diftes plotted in panel b.
photograph of PVT furnace during first sublimation of pentacene
microscope images and thicknesses of all pentacene single crystals
- pentacene_thickness_XX.csv contains the AFM measured edge profile of pentacene single crystal number XX, from which the thickness of the crystal was determined. These are plotted in panels j, k and l.
terraces on the surface of a pentacene single crystal
- pentacene_surface_1.csv contains the AFM height profile of pentacene single crystal 2 plotted in panel b and indicated in panel a.
spectral sensitivity of the iCCD camera
- iCCD_correction_factor.csv contains the measured correction for spectral sensitivity of the iCCD camera used for TRPL measurements. This was obtained using a calibrated light source. The columns are wavelength (nm) and correction factor. Note that in the figure, the inverse of the correction factor is plotted.
temperature-dependent absorption and PL of diftes
- diF-TES-ADT_abs.csv contains the temperature dependent ground state absorbance of a diftes film. This is plotted in panel c and normalised in panel a.
- diF-TES-ADT_pl.csv contains the temperature dependent steady-state PL of a diftes film. This is plotted in panel d and normalised in panel b.
TRPL and MCR-ALS species extraction for diftes
- diF-TES-ADT_XXK_1eYYcm3_MCR-ALS_kinetics.csv contains the kinetics of the S1 and 1(TT) PL spectral components extracted via MCR-ALS for the diftes film at a temperature of XXK. The excitation density is indicated in the filename (YY=17,18,19). These are plotted as red and blue markers in the right hand column of the figure.
- diF-TES-ADT_XXK_1eYYcm3_MCR-ALS_spectra.csv contains the S1 and 1(TT) PL spectral components extracted via MCR-ALS for the diftes film at a temperature of XXK. The excitation density is indicated in the filename (YY=17,18,19). These are plotted as red and blue lines in the central column of the figure.
- diF-TES-ADT_XXK_1eYYcm3_TRPL.csv contains the full TRPL matrix for the diftes film at a temperature of XXK. The excitation density is indicated in the filename (YY=17,18,19). These are plotted as false colour maps in the left hand column of the figure.
transient absorption of diftes thin film and dilute solution at RT
- diF-TES-ADT_100uM_toluene_14uJcm2_kinetics_nir.csv contains the kinetics of the transient absorption signal at 1200nm for diftes dissolved in anhydrous toluene at a concentration of 10-4 M and sealed under nitrogen. The pulse energy is indicated in the filename. This data is not plotted in the figure.
- diF-TES-ADT_100uM_toluene_14uJcm2_kinetics_vis.csv contains the kinetics of the transient absorption signal at 430nm, 575nm and 720nm for diftes dissolved in anhydrous toluene at a concentration of 10-4 M and sealed under nitrogen. The pulse energy is indicated in the filename. The data for 430nm is plotted in panel b.
- diF-TES-ADT_100uM_toluene_14uJcm2_nir.csv contains the full TA dataset in the NIR spectral region for diftes dissolved in anhydrous toluene at a concentration of 10-4 M and sealed under nitrogen. The pulse energy is indicated in the filename.
- diF-TES-ADT_100uM_toluene_14uJcm2_spectra.csv contains the spectrum of the transient absorption signal at 1ps, 10ps, 100ps and 1ns for diftes dissolved in anhydrous toluene at a concentration of 10-4 M and sealed under nitrogen. The pulse energy is indicated in the filename. These spectra are plotted in panel a.
- diF-TES-ADT_100uM_toluene_14uJcm2_vis.csv contains the full TA dataset in the UV-visible spectral region for diftes dissolved in anhydrous toluene at a concentration of 10-4 M and sealed under nitrogen. The pulse energy is indicated in the filename.
- diF-TES-ADT_film_35uJcm2_kinetics_nir.csv contains the kinetics of the transient absorption signal at 900nm and 1200nm for an encapsulated diftes film. The pulse energy is indicated in the filename. This data is not plotted in the figure.
- diF-TES-ADT_film_35uJcm2_kinetics_vis.csv contains the kinetics of the transient absorption signal at 380nm, 430nm, 495nm, 560nm and 720nm for an encapsulated diftes film. The pulse energy is indicated in the filename. The data for 380nm, 430nm and 495nm is plotted in panel d.
- diF-TES-ADT_film_35uJcm2_nir.csv contains the full TA dataset in the NIR spectral region for an encapsulated diftes film. The pulse energy is indicated in the filename.
- diF-TES-ADT_film_35uJcm2_spectra.csv contains the spectrum of the transient absorption signal at 1ps, 10ps, 100ps and 1ns for an encapsulated diftes film. The pulse energy is indicated in the filename. These spectra are plotted in panel c.
- diF-TES-ADT_film_35uJcm2_vis.csv contains the full TA dataset in the UV-visible spectral region for an encapsulated diftes film. The pulse energy is indicated in the filename.
kinetic modelling of diftes at 100K: simple 3 state model
- diF-TES-ADT_100K_MCR-ALS_TT.csv contains the measured kinetics (normalised at 4ns) of the 1(TT) PL spectral component extracted via MCR-ALS for the diftes film at 100K. The three different excitation densities are specified in the column headings. Plotted as blue markers in panel b.
- diF-TES-ADT_100K_model.csv contains the normalised simulated populations of 1(TT) at the three different excitation densities specified in the column headings. Plotted as red lines in panel b.
- diF-TES-ADT_rates.csv contains the rate constants used in the simulation of the 1(TT) PL dynamics.
kinetic modelling of diftes at 100K: simple 3 state model including monomolecular triplet recombination
- diF-TES-ADT_100K_MCR-ALS_TT.csv contains the measured kinetics (normalised at 4ns) of the 1(TT) PL spectral component extracted via MCR-ALS for the diftes film at 100K. The three different excitation densities are specified in the column headings. Plotted as blue markers in panel b.
- diF-TES-ADT_100K_model.csv contains the normalised simulated populations of 1(TT) at the three different excitation densities specified in the column headings. Plotted as red lines in panel b.
- diF-TES-ADT_rates.csv contains the rate constants used in the simulation of the 1(TT) PL dynamics.
kinetic modelling of diftes: as in main text
- diF-TES-ADT_XXK_MCR-ALS_TT.csv contains the measured kinetics (normalised at 4ns) of the 1(TT) PL spectral component extracted via MCR-ALS for the diftes film for a temperature of XXK. The three different excitation densities are specified in the column headings. Plotted as blue markers in panels b-g.
- diF-TES-ADT_XXK_model.csv contains the normalised simulated populations of 1(TT) at the three different excitation densities specified in the column headings for a temperature of XXK. Plotted as red lines in panels b-g.
- diF-TES-ADT_rates.csv contains the rate constants used in the simulations of the 1(TT) PL dynamics. These rates are plotted in panels h-k.
- diF-TES-ADT_rates_lowerbounds.csv contains the lower values of the rate constants that caused a 20% increase in the cost function. These values define the negative error bars in panels h-k.
- diF-TES-ADT_rates_upperbounds.csv contains the upper values of the rate constants that caused a 20% increase in the cost function. These values define the positive error bars in panels h-k.
kinetic modelling of diftes: as in main text but without spin-lattice relaxation
- diF-TES-ADT_XXK_MCR-ALS_TT.csv contains the measured kinetics (normalised at 4ns) of the 1(TT) PL spectral component extracted via MCR-ALS for the diftes film for a temperature of XXK. The three different excitation densities are specified in the column headings. Plotted as blue markers in panels b-g.
- diF-TES-ADT_XXK_model.csv contains the normalised simulated populations of 1(TT) at the three different excitation densities specified in the column headings for a temperature of XXK. Plotted as red lines in panels b-g.
- diF-TES-ADT_rates.csv contains the rate constants used in the simulations of the 1(TT) PL dynamics. These rates are plotted in panels h-j.
rate constant error analysis for diftes
- XXK_costvalues.csv contains the value of the cost function obtained through optimisation of certain rate constants and the threshold value (20% higher) used to define the errors in the rate constants. Temperature given in filename (XX). These are plotted as dashed and solid horizontal lines.
- XXK_kYY.csv contains rate constant values and associated cost function value for rate constant YY. Temperature given in filename (XX). These are plotted as solid black lines.
- XXK_rateswitherrors.csv contains the values of the rate constants used for the simulation (solid vertical grey lines) together with the lower and upper bounds that caused a 20% increase in the cost function (red circles). Temperature given in filename (XX).
demonstration that TTA does not populate triplet-pairs via S1 in diftes at 100K
- diF-TES-ADT_100K_Dovermodel_S1.csv contains the simulated S1 PL dynamics (normalised to the 1(TT) PL at 4ns) assuming that bimolecular TTA populates S1 directly rather than going through triplet-pair states. Plotted as black lines in panel a.
- diF-TES-ADT_100K_Dovermodel_S1_20us_1e19cm3.csv contains the predicted S1 PL contribution relative to 1(TT) at 20-25µs assuming that bimolecular TTA populates S1 directly rather than going through triplet-pair states. The spectral shape is given by the MCR-ALS extracted spectral component at 100K; the magnitude was determined through the kinetic modelling shown in panel a. Plotted as a red dashed line in panel b.
- diF-TES-ADT_100K_Dovermodel_TT.csv contains the simulated 1(TT) PL dynamics (normalised at 4ns) assuming that bimolecular TTA populates S1 directly rather than going through triplet-pair states. Plotted as red lines in panel a.
- diF-TES-ADT_100K_MCR-ALS_TT.csv contains the measured kinetics (normalised at 4ns) of the 1(TT) PL spectral component extracted via MCR-ALS for the diftes film for a temperature of 100K. The three different excitation densities are specified in the column headings. Plotted as blue markers in panel b.
- diF-TES-ADT_100K_measured_spectrum_20us_1e19cm3.csv contains the measured, normalised diftes PL spectrum at 20-25µs and 100K. Plotted as a blue line in panel b.
sensitised TTA in diftes at 100K
- fluencedep.csv contains the dependence of the PL signal (gated between 200ns and 400ns) on excitation pulse energy using 725nm excitation. The columns are labelled as pure (diftes only) and doped (diftes + PdPc triplet sensitiser). Columns with errors are also included; errors are given as the standard deviation of the (spectrally resolved) background noise. These data are plotted as markers and error bars in panel b.
- spectrumS1.csv contains the MCR-ALS extracted S1 component at 100K, scaled. Plotted as a red dashed line in panel a.
- spectrumSF.csv contains the measured, normalised diftes PL spectrum at 20-25µs and 100K, under 532nm excitation. Plotted as a blue line in panel a.
- spectrumTTA.csv contains the upconverted PL spectrum measured in the 200ns to 400ns time range at 100K, for a diftes + PdPc sample excited at 725nm. The pulse energy was 961µJcm-2.
microscope image of dropcast diftes sample
reproducability of measured magnetic field effect in diftes
- XXns_YY.csv contains the PL spectra measured under different applied magnetic fields (column headings, mT) in the time range given by XX. YY = up or dn indicates that the field was being swept up or down during the measurement. The excitation density was 7.2x1017cm-3; the measurement was performed at room temperature on a drop-cast sample.
magnetic field effect in diftes with simulation using model from main text
- crystal_kinetics.csv contains the measured PL dynamics (spectrally integrated) of the drop-cast diftes sample under 532nm excitation with excitation density 7.2x1017cm-3 at room temperature. Left hand column is time (ns) and right hand column is PL signal, normalised at 4ns. Plotted as red squares in panel a.
- film_kinetics.csv contains the measured PL dynamics (spectrally integrated) of the spin-coated diftes thin film under 532nm excitation with excitation density 1018cm-3 at room temperature. Left hand column is time (ns) and right hand column is PL signal, normalised at 4ns. Plotted as green circles in panel a.
- kinetics_rate_constant_modification.csv contains the percentage change in the rate constants from the original values (used for the simulation in Figure S16) and those used for the solid line in panel a. Plotted in panel b.
- kinetics_simulation_new_rates.csv contains simulated PL dynamics (contributions from S1 and 1(TT) weighted by their radiative rates). Left hand column is time (ns) and right hand column is PL signal, normalised at 4ns. The rate constants used are modified from the original ones as shown in panel b. Plotted as a solid line in panel a.
- kinetics_simulation_old_rates.csv contains simulated PL dynamics (contributions from S1 and 1(TT) weighted by their radiative rates). Left hand column is time (ns) and right hand column is PL signal, normalised at 4ns. The rate constants used are unchanged from the original ones except for the triplet decay rate which was set to zero. Plotted as a dashed line in panel a.
- mfe.csv contains the measured magnetic field effect, ΔPL/PL, of a drop-cast diftes crystal at room temperature for delay times of 20-30ns and 100-200ns. These are plotted as percentages with blue and orange markers respectively in panel c.
- mfe_errors.csv contains the errors associated with the measured values in mfe.csv. These were calculated from the differences in the measured PL when sweeping up and down in magnetic field. These are plotted as error bars in panel c.
- simulations_20_30.csv contains the simulated magnetic field effect for the 20-30ns time range. The columns 0-20 index values of ϕ, the angle of the magnetic field in the (001) plane of the diftes crystal, linearly spaced between 0 and 2π. Column 8 is plotted as a solid blue line in panels c and d. The mean plus or minus 4 standard deviations (with respect to the different ϕ values) are plotted as a dotted blue line and blue shading respectively in panel d.
- simulations_100_200.csv contains the simulated magnetic field effect for the 100-200ns time range. The columns 0-20 index values of ϕ, the angle of the magnetic field in the (001) plane of the diftes crystal, linearly spaced between 0 and 2π. Column 8 is plotted as a solid blue line in panels c and d. The mean plus or minus 4 standard deviations (with respect to the different ϕ values) are plotted as a dotted blue line and blue shading respectively in panel d.
magnetic field effect in diftes with simulation using model from Figure S24
- crystal_kinetics.csv contains the measured PL dynamics (spectrally integrated) of the drop-cast diftes sample under 532nm excitation with excitation density 7.2x1017cm-3 at room temperature. Left hand column is time (ns) and right hand column is PL signal, normalised at 4ns. Plotted as red squares in panel a.
- film_kinetics.csv contains the measured PL dynamics (spectrally integrated) of the spin-coated diftes thin film under 532nm excitation with excitation density 1018cm-3 at room temperature. Left hand column is time (ns) and right hand column is PL signal, normalised at 4ns. Plotted as green circles in panel a.
- kinetics_rate_constant_modification.csv contains the percentage change in the rate constants from the original values (used for the simulation in Figure S24) and those used for the solid line in panel a. Plotted in panel b.
- kinetics_simulation_new_rates.csv contains simulated PL dynamics (contributions from S1 and 1(TT) weighted by their radiative rates). Left hand column is time (ns) and right hand column is PL signal, normalised at 4ns. The rate constants used are modified from the original ones as shown in panel b. Plotted as a solid line in panel a.
- kinetics_simulation_old_rates.csv contains simulated PL dynamics (contributions from S1 and 1(TT) weighted by their radiative rates). Left hand column is time (ns) and right hand column is PL signal, normalised at 4ns. The rate constants used are unchanged from the original ones except for the triplet decay rate which was set to zero. Plotted as a dashed line in panel a.
- mfe.csv contains the measured magnetic field effect, ΔPL/PL, of a drop-cast diftes crystal at room temperature for delay times of 20-30ns and 100-200ns. These are plotted as percentages with blue and orange markers respectively in panel c.
- mfe_errors.csv contains the errors associated with the measured values in mfe.csv. These were calculated from the differences in the measured PL when sweeping up and down in magnetic field. These are plotted as error bars in panel c.
- simulations_20_30.csv contains the simulated magnetic field effect for the 20-30ns time range. The columns 0-20 index values of ϕ, the angle of the magnetic field in the (001) plane of the diftes crystal, linearly spaced between 0 and 2π. Column 8 is plotted as a solid blue line in panels c and d. The mean plus or minus 4 standard deviations (with respect to the different ϕ values) are plotted as a dotted blue line and blue shading respectively in panel d.
- simulations_100_200.csv contains the simulated magnetic field effect for the 100-200ns time range. The columns 0-20 index values of ϕ, the angle of the magnetic field in the (001) plane of the diftes crystal, linearly spaced between 0 and 2π. Column 8 is plotted as a solid blue line in panels c and d. The mean plus or minus 4 standard deviations (with respect to the different ϕ values) are plotted as a dotted blue line and blue shading respectively in panel d.
magnetic field effect in diftes with simulation using Merrifield's model
- crystal_kinetics.csv contains the measured PL dynamics (spectrally integrated) of the drop-cast diftes sample under 532nm excitation with excitation density 7.2x1017cm-3 at room temperature. Left hand column is time (ns) and right hand column is PL signal, normalised at 4ns. Plotted as red squares in panel a.
- kinetics_simulation_new_rates.csv contains simulated PL dynamics (contributions from S1 and 1(TT) weighted by their radiative rates). Left hand column is time (ns) and right hand column is PL signal, normalised at 4ns. The rate constants used are modified from the original ones. Plotted as a solid line in panel a.
- mfe.csv contains the measured magnetic field effect, ΔPL/PL, of a drop-cast diftes crystal at room temperature for delay times of 20-30ns and 100-200ns. These are plotted as percentages with blue and orange markers respectively in panel b.
- mfe_errors.csv contains the errors associated with the measured values in mfe.csv. These were calculated from the differences in the measured PL when sweeping up and down in magnetic field. These are plotted as error bars in panel b.
- simulations_20_30.csv contains the simulated magnetic field effect for the 20-30ns time range. The columns 0-20 index values of ϕ, the angle of the magnetic field in the (001) plane of the diftes crystal, linearly spaced between 0 and 2π. The mean plus or minus 4 standard deviations (with respect to the different ϕ values) are plotted as a dotted blue line and blue shading respectively in panel b.
- simulations_100_200.csv contains the simulated magnetic field effect for the 100-200ns time range. The columns 0-20 index values of ϕ, the angle of the magnetic field in the (001) plane of the diftes crystal, linearly spaced between 0 and 2π. The mean plus or minus 4 standard deviations (with respect to the different ϕ values) are plotted as a dotted blue line and blue shading respectively in panel b.
further variation of parameters for optimum magnetic field simulation
- crystal_kinetics.csv contains the measured PL dynamics (spectrally integrated) of the drop-cast diftes sample under 532nm excitation with excitation density 7.2x1017cm-3 at room temperature. Left hand column is time (ns) and right hand column is PL signal, normalised at 4ns. Plotted as red squares in panel a.
- kinetics_rate_constant_further_modification.csv contains the additional percentage change in the rate constants from the values used in Figure S28. Plotted as orange bars in panel b.
- kinetics_rate_constant_modification.csv contains the additional percentage change in the rate constants from the values used in Figure S16. Plotted as blue bars in panel b.
- kinetics_simulation_new_rates.csv contains simulated PL dynamics (contributions from S1 and 1(TT) weighted by their radiative rates). Left hand column is time (ns) and right hand column is PL signal, normalised at 4ns. The rate constants used are modified from the original ones as shown in panel b. Plotted as a solid line in panel a. Note that the final rate constant values used (in panel a here and in Figure 4c) can be found here.
excimers in diftes at 250K
- diF-TES-ADT_excimer_kinetics_250K_1e17cm3.csv contains the extracted dynamics of the excimer, normalised at 20ns, seen in the diftes TRPL at 250K and an excitation density of 1017cm-3. The excimer spectrum at each time point was obtained by subtracting the PL spectrum at 500ns (no excimer present), first normalising both at the peak of the S1 PL band. Plotted as orange-yellow markers in panel c.
- diF-TES-ADT_excimer_kinetics_250K_1e17cm3.csv contains the extracted spectra of the excimer seen in the diftes TRPL at 250K and an excitation density of 1017cm-3. The time points are indicated in the column headings. The first column is wavelength in nm. The excimer spectrum at each time point was obtained by subtracting the PL spectrum at 500ns (no excimer present), first normalising both at the peak of the S1 PL band. Certain time points from this dataset are plotted in panel b.
- diF-TES-ADT_simulation_250K_1e17cm3.csv contains the simulated, normalised populations of the different excited state species in diftes (indicated in column headings) at 250K and an excitation density of 1017cm-3. The leftmost column gives time in ns. Plotted as solid lines in panel c.
- diF-TES-ADT_total_spectra_250K_1e17cm3.csv contains the PL spectra of the diftes film at 250K and an excitation density of 1017cm-3. The time points are indicated in the column headings. The spectra are normalised to the peak of the S1 PL band. Certain time points from this dataset are plotted in panel a.
comparison of pentacene redshifted emission with literature
- pentacene_crystal2_spectra_energy.csv contains the measured PL spectra of pentacene single crystal 2 at 77K at 0-2ns and 32-64ns. The data has been converted to an energy scale taking into account the Jacobian transformation. These are plotted as faint red (0-2ns) and blue (32-64ns) solid lines.
pentacene single crystal kinetics (raw delayed spectra)
- pentacene_crystal2_kinetics.csv contains the full TRPL dataset for pentacene single crystal 2 at 77K. The pulse energy was 44µJcm-2. The last three time points from this dataset are plotted, scaled by the scaling factors used in the joining procedure for kinetic sections described in the methods. This is to recover the actual measured PL signal in counts.
- scaling_factors.csv contains the scaling factors and associated errors with which each kinetic section was adjusted so as to match the last (overlapped) time point of the previous kinetic section. See the methods section for details of this procedure.
pentacene single crystal time-gated intensity dependence (raw data)
- XXns_fluence.csv contains the dependence of the pentacene single crystal 2 PL at 77K on pulse energy. Column headings are pulse energy values; the leftmost column is wavelength in nm. The time range over which the PL was collected is indicated by XX in the filename.
Figure parts containing numerical data were produced in .svg format using the python plotting library matplotlib. Inkscape was then used to assemble multi-panel figures. Any microscope images and photographs were included as rasterised objects. The python scripts used to produce figure panels containing numerical data are provided in each figure folder.
You will need an installation of python 3 (I used 3.8.5) on your machine in order to run the scripts. If you do not already have one, I recommend installing miniconda.
You will need the following standard packages (my versions in brackets):
- numpy (1.19.1)
- matplotlib (3.2.2)
- pandas (1.1.0)
You will also need a package called usefulfunctions which you can download and install following the instructions here.
To generate parts of a figure, run for example:
cd Figure 2
python fig2.py
Analysis and Simulation Code
Code to perform the simulations in Figures 4 and 6 is available here. A more complete python package for kinetic modelling of singlet fission systems is under development here. The python application that I used to process TRPL data taken with the iCCD camera can be found here. MCR-ALS is freely available here as a Matlab GUI. The package used to perform Franck-Condon fitting is available here.