University of Groningen Photophysics of nanomaterials for opto-electronic applications Kahmann, Simon

Photophysics of nanomaterials for opto-electronic applications

Kahmann, Simon

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Kahmann, S. (2018). Photophysics of nanomaterials for opto-electronic applications. Rijksuniversiteit

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Appendix

Additional data for chapter 4

Table A1: Low-lying vertical electronic transitions energy and oscillator strength computed at the

TD-UDFT or TD-TD-UDFT-BS level (depending on the most stable solution) for singly charged (i.e. polaron) 2xPCPDTBTnaggregates

Transition Aggregate n=2 (osc. strength) n=3 n=4

S1 0.9296 (0.73) 0.8468 (1.23) 0.6284 (0.05) S2 0.9972 (0.02) 0.9967 (0.016) 0.7254 (2.45) S3 1.2000 (0.004) 1.1182 (0.008) 0.7973 (0.046) S4 1.4782 (0.33) 1.2582 (0.021) 0.9397 (0.24) P HO T OP H YS IC S OF NAN OM A TE R IALS F OR OPT O-EL ECTR

Additional data for chapter 5

(b) (a)

Figure A1: Additional characterisation of the organic solar cells. The light intensity dependent VOCdisplays

a slope of 1e/kBT for the ternary and PTB7-th:PC70BM cell, whereas the PDCBT:PC70BM exhibits a factor

of 1.2 (a). The latter indicates a significant contribution of trap mediated recombination. The photo-CELIV curves allow for extraction of the charge carrier mobility of the films (b). The corresponding values are 1.3, 2.8 and 4.1 ·10−4cm2V−1s−1for the PDCBT- and PTB7-th binary and the ternary cell.

N

o

rm

.

P

L

in

te

n

s.

0

0.2

0.4

0.6

0.8

1

1.2

Energy / eV

1.4

1.6

1.8

2

Figure A2: PL spectra of the PDCBT:PC70BM binary. The emission profile varies strongly for different

sam-ple areas, indicating a heterogeneous film.

Simon Kahmann ₁₃₃

Additional data for chapter 6

(b) (a)

Figure A3: Absorption spectrum of PF12 wrapped CNTs in solution and a film of neat PF12 (a). CNT S11

absorption region for PF12-CNT and P3DDT-CNT samples in toluene solution (b). The peaks are shifted to slightly lower energy for the P3DDT sample.

-Δ

T/

T

/

1

0

0

0.5

1

1.5

2

2.5

Energy / eV

0.1

0.2

0.3

0.4

0.5

4

4

P3DDT

3 eV

2.3 eV

2 eV

1.6 eV

Figure A4: MIR PIA spectra of neat P3DDT upon excitation at different energy.

P HO T OP H YS IC S OF NAN OM A TE R IALS F OR OPT O-EL ECTR ON IC S

-Δ

T/

T

/

1

0

0

2

4

6

Energy / eV

0.5

1

1.5

P3DDT-PCBM

3 eV

2.3 eV

1.6 eV

2 eV

Figure A5: PIA spectra of a P3DDT:PCBM blend upon excitation at different energy.

-Δ

T/

T

/

1

0

−1

0

1

2

Energy / eV

0.2

0.4

0.6

0.8

1

P3DDT-CNT

Figure A6: PIA spectra of P3DDT wrapped CNTs upon excitation at different energy.

-Δ

T/

T

/

1

0

0

1

2

3

Energy / eV

0.2

0.4

0.6

0.8

1

P3DDT-CNT; excess P3DDT

Figure A7: PIA spectra of P3DDT wrapped CNTs in presence of excess polymer upon excitation at different

energy.

Simon Kahmann ₁₃₅

0 0.5 0.2 0.4

-Δ

T/

T

/

1

0

-3

0

1

2

3

4

5

6

Energy / eV

0.5

1

1.5

2

neat PF12

410 nm

532 nm

Figure A8: PIA spectra of neat PF12 upon above and below polymer band gap excitation.

-Δ

T/

T

/

1

0

0

0.5

1

1.5

Energy / eV

0.2

0.4

0.6

0.8

1

PF12:PCBM

3 eV

1.6 eV

2.3 eV

Figure A9: PIA spectra of a PF12:PCBM blend upon excitation at different energy.

-Δ

T/

T

/

1

0

−0.2

0

0.2

0.4

0.6

Energy / eV

0.2

0.4

0.6

0.8

1

PF12-CNT

2.3 ev

3.0 eV

1.6 eV

Figure A10: PIA spectra of PF12 wrapped CNTs upon excitation at different energy.

P HO T OP H YS IC S OF NAN OM A TE R IALS F OR OPT O-EL ECTR

Discussion of the trion peaks

The position of the trion absorption can be determined using the function∆E = A/d + B/d2, where A and B are empirically found coefficients and∆E the separation of the respective S11

and trion energy.[1,2]The diameter of the respective tubes was determined from their (n,m) in-dices using the table given by Qin[3]and the determined trion energies are denoted in Table A2. A careful comparison of positive peaks in the PIA spectrum in Figure 6.3 does not offer an accep-table agreement with trion peaks, even when assuming that some of the peaks might be eclipsed by S11bleaches of larger diameter tubes.

Table A2: S11transition energy and connected (n,m) indices used to determine the SWCNT diameter and

trion energy for A = 0.85 and B = 0.48[1]and alternatively 0.65 and 0.49[2]

S11/ eV n m d / nm Et r i on/ eV alt. Et r i on/ eV 1.166 7 5 0.818 0.990 1.006 1.093 7 6 0.882 0.935 0.954 1.028 8 6 0.953 0.886 0.905 0.970 10 5 1.036 0.843 0.862 0.940 8 7 1.018 0.810 0.829 0.908 9 7 1.088 0.789 0.808 0.866 10 3 1.096 0.748 0.767 0.847 12 5 1.223 0.712 0.730

Table A3: Excited state energy above the ground state and composition in terms of one-particle excitations

with corresponding coefficients for the excited states of P3DDT:CNT. The symbols H, H-i, L and L+i denote the HOMO, the i-th molecular orbital below H, LUMO and the i-th unoccupied orbital above L respectively

Excited state energy 1.03 eV 1.07 eV

Excitation (coefficient) H-17→L (0.17858) H-7→L+10 (0.11186) H-16→L (-0.14579) H-6→L (0.11536) H-8→L (0.38280) H-3→L+1 (-0.23568) H-6→L (0.28747) H-2→L (0.10334) H-3→L (-0.16789) H-2→L+1 (-0.19456) H-3→L+2 (0.19062) H-1→L+1 (0.41368) H-2→L (0.13341) H-1→L+4 (-0.23726) H-1→L+1 (-0.14016) H-1→L+4 (0.10149) H-1→L+6 (-0.11204) H→L+6 (-0.10018) Simon Kahmann ₁₃₇ APP

Additional data for chapter 8

Table A4: Peak position and width for the Gaussian fits of the trap distributions for the experimentally

determined PIA spectra. Values are given in meV

Size Ligand Position Width Position Width Separation

Large TBAI 113 34 160 84 47 BDT 118 36 176 29 58 EDT 119 20 172 31 53 OA 122 33 172 80 50 Medium TBAI 189 68 278 114 89 BDT 193 55 274 156 81 EDT 185 63 258 143 73 OA 229 101 323 100 94 Small TBAI 195 59 310 183 115 BDT 251 77 367 190 116 EDT 218 80 307 182 88 OA 240 78 337 175 97

Table A5: Absorption peaks of molecular vibrations for pristine OA, PbS_OA and PIA of PbS_OA with

asso-ciated groups.[4–6]Abbreviations areν for stretch, δ for deformation, i p for in plane, a for asymmetric and s for symmetric vibration. Values are given in meV

OA PbS_OA PIA vibration

372 372 372 ν(=CH) 366 366 365 νa(=CH3) 362 362 361 νa(=CH2) 356 368 355 νs(=CH3) 353 353 353 νs(=CH2) 212 212 - ν(C=O) 206 - 202 ν(C=C) - 180 192 νa(COO−)a 182 182 183 _δi p(OH) 178 176 177 δ(CH2) - 174 - νs(COO−)a 159 157 - ν(CO)

a_{The COO}−_{vibrations are broad; numbers given are thus approximate values.}

P HO T OP H YS IC S OF NAN OM A TE R IALS F OR OPT O-EL ECTR

Table A6: Absorption peaks of molecular vibrations for pristine BDT, PbS_BDT and PIA of PbS_BDT with

associated ring modes.[7–9]Values are given in meV

BDT PbS_BDT PIA vibrationa 194 194 194 8a, Ag 183 182 183 19a, B1u 171 172 - 19b, B2u 156 156 - 14, B2u 146 147 - 9a, Ag 138 137 138 18b, B2u 137 136 136 1, Agb 134 132 - 1, Agb 125 125 126 18a, B1u 101 100 - 17b, B3u

a_{Wilson classification}[10]_;b_{Previously suggested to be Fermi split.}[9]

Simon Kahmann ₁₃₉

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[8] S. W. Han, S. J. Lee, K. Kim, Self-Assembled Monolayers of Aromatic Thiol and Selenol on Silver: Comparative Study of Adsorptivity and Stability, Langmuir 17, 6981 (2001).

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P HO T OP H YS IC S OF NAN OM A TE R IALS F OR OPT O-EL ECTR