Supporting Information
Charge Transfer States in Organic Solar Cells:
Understanding the Impact of Polarization, Delocalization, and Disorder
Zilong Zheng,1 Naga Rajesh Tummala,1 Yao-Tsung Fu,1
Veaceslav Coropceanu,1,* and Jean-Luc Brédas1,2*
1
School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics,
Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States
2
KAUST Solar Center, Division of Physical Science and Engineering,
King Abdullah University of Science and Technology, Thuwal 23955-6900, Saudi Arabia
* Emails: [email protected], [email protected]
S-1
Table of Contents:
page
Figure S1
Illustration of the 21 configurations of C60/3P clusters extracted from the
MD simulations.
S-4
Figure S2
Illustration of the 10 configurations of 2C60/6P clusters extracted from the
MD simulations.
S-5
Figure S3
Illustration of the 6 configurations of 3C60/7P clusters extracted from the
MD simulations.
S-6
Figure S4
Energies and natural transition orbitals of the singlet 1CT1 states in C60/3P
clusters derived at the BNL/6-31G(d) level.
S-7
Figure S5
Energies and natural transition orbitals of the singlet 1CT2 states in C60/3P
clusters derived at the BNL/6-31G(d) level.
S-8
Figure S6
Energies and natural transition orbitals of the lowest three singlet CT states
in 2C60/6P clusters derived at the BNL/6-31G(d) level.
S-9
Figure S7
Energies and natural transition orbitals of the lowest two singlet CT states in
3C60/7P clusters derived at the BNL/6-31G(d) level.
S-10
Figure S8
Energies and natural transition orbitals of the lowest triplet 3CT1 states in
C60/3P clusters derived at the BNL/6-31G(d) level.
S-11
Figure S9
Energies and natural transition orbitals of the lowest triplet 3CT1 states in
2C60/6P clusters derived at the BNL/6-31G(d) level.
S-12
Figure S10
Energies and natural transition orbitals of the lowest triplet 3CT1 states in
3C60/7P clusters derived at the BNL/6-31G(d) level.
S-13
Figure S11
Illustration of the calculated average charge transfer (CT) energy, local
excited (LE) state energy, non-radiative decay rate of the singlet CT state
(1CT1S0) and the dissociation rate of the triplet exciton (3LE3CT1) in
3C60/7P clusters.
S-14
Table S1
Optimal values of the range-separated parameters (in bohr-1).
S-15
Table S2
Energies of HOMO and LUMO and HOMO-LUMO gaps (∆E) in C60/P
clusters.
S-16
Table S3
Energies of HOMO and LUMO and HOMO-LUMO gaps (∆E) in C60/3P
clusters.
S-18
Table S4
Energies of HOMO and LUMO and HOMO-LUMO gaps (∆E) in 2C60/6P
clusters.
S-19
Table S5
Energies of HOMO and LUMO and HOMO-LUMO gaps (∆E) in 3C60/7P
clusters.
S-20
Table S6
Average energies of HOMO and LUMO and HOMO-LUMO gap (∆E) as a
function of cluster size.
S-21
S-2
Table S7
Energies (ECT) of the lowest singlet CT state (1CT1), electronic couplings
between S0 and 1CT1, and amount of transferred charge (QCT) from donor to
acceptor in C60/P clusters.
S-22
Table S8
Energies (ECT) of the lowest singlet CT state (1CT1), electronic couplings
between S0 and 1CT1, and amount of transferred charge (QCT) from donor to
acceptor C60/3P clusters.
S-24
Table S9
Energies (ECT) of the lowest singlet CT state (1CT1), electronic couplings
between S0 and 1CT1, and amount of transferred charge (QCT) from donor to
acceptor in 2C60/6P clusters.
S-25
Table S10
Energies (ECT) of the lowest singlet CT state (1CT1), electronic couplings
between S0 and 1CT1, and amount of transferred charge (QCT) from donor to
acceptor in 3C60/7P clusters.
S-26
Table S11
Energies (ECT2) of the second lowest singlet CT state (1CT2), electronic
couplings between S0 and 1CT2, and amount of transferred charge (QCT)
from donor to acceptor in C60/P clusters.
S-27
Table S12
Energies (ECT2) of the second lowest singlet CT state (1CT2), electronic
couplings between S0 and 1CT2, and amount of transferred charge (QCT)
from donor to acceptor in C60/3P clusters.
S-29
Table S13
Energies (ECT2) of the second lowest singlet CT state (1CT2), electronic
couplings between S0 and 1CT2, and amount of transferred charge (QCT)
from donor to acceptor in 2C60/6P clusters.
S-30
Table S14
Energies (ECT2) of the second lowest singlet CT state (1CT2), electronic
couplings between S0 and 1CT2, and amount of transferred charge (QCT)
from donor to acceptor in 3C60/7P clusters.
S-31
Table S15
Energies of the lowest CT triplet state (E(3CT1)) and amount of transferred
charge (QCT) from donor to acceptor in C60/P clusters.
S-32
Table S16
Energies of the lowest CT triplet state (E(3CT1)) and amount of transferred
charge (QCT) from donor to acceptor in C60/3P clusters.
S-34
Table S17
Energies of the lowest CT triplet state (E(3CT1)) and amount of transferred
charge (QCT) from donor to acceptor in 2C60/6P clusters.
S-35
Table S18
Energies of the lowest CT triplet state (E(3CT1)) and amount of transferred
charge (QCT) from donor to acceptor in 3C60/7P clusters.
S-36
S-3
Figure S1. Illustration of the 21 configurations of C60/3P clusters extracted from the MD
simulations.
S-4
Figure S2. Illustration of the 10 configurations of 2C60/6P clusters extracted from the MD
simulations.
S-5
Figure S3. Illustration of the 6 configurations of 3C60/7P clusters extracted from the MD
simulations.
S-6
Figure S4. Energies and natural transition orbitals of the singlet 1CT1 states in C60/3P clusters
derived at the BNL/6-31G(d) level.
S-7
Figure S5. Energies and natural transition orbitals of the singlet 1CT2 states in C60/3P clusters
derived at the BNL/6-31G(d) level.
S-8
S1
hole
E/eV
S2
e-
hole
E/eV
S3
e-
hole
E/eV
e-
#01
1.46

1.59

1.61

1.38

1.42

1.50

1.33

1.52

1.57

1.50

1.53

1.57

1.50

1.55

1.57

1.47

1.55

1.58

1.38

1.49

1.56

1.46

1.53

1.60

1.46

1.49

1.54

1.51

1.52

1.52

#02
#03
#04
#05
#06
#07
#08
#09
#10
Figure S6. Energies and natural transition orbitals of the lowest three singlet CT states in 2C60/6P clusters
derived at the BNL/6-31G(d) level.
S-9
S1
hole
E/eV
S2
e-
hole
E/eV
e-
#01
1.42
1.48


1.17
1.29


1.32
1.38


1.10
1.19


1.38
1.64


1.13
1.21


#02
#03
#04
#05
#06
Figure S7. Energies and natural transition orbitals of the lowest two singlet CT states in
3C60/7P clusters derived at the BNL/6-31G(d) level.
S-10
Figure S8. Energies and natural transition orbitals of the lowest triplet 3CT1 states in C60/3P
clusters derived at the BNL/6-31G(d) level.
S-11
Figure S9. Energies and natural transition orbitals of the lowest triplet 3CT1 states in 2C60/6P
clusters derived at the BNL/6-31G(d) level.
S-12
Figure S10. Energies and natural transition orbitals of the lowest triplet 3CT1 states in 3C60/7P
clusters derived at the BNL/6-31G(d) level.
S-13
Figures S11. Illustration of the calculated average charge transfer (CT) energy, local excited
(LE) state energy, non-radiative decay rate of the singlet CT state (1CT1S0) and the
dissociation rate of the triplet exciton (3LE3CT1) in 3C60/7P clusters.
S-14
Table S1. Optimal values of the range-separated
parameters (in bohr-1).
BNL/6-31G(d)
𝜔B97XD/6-31G(d)
C60 /P
0.19
0.15
1C60 /3P
0.16
0.12
2C60 /6P
0.16
0.13
3C60 /7P
0.15
0.12
S-15
Table S2. Energies (in eV) of HOMO and LUMO and HOMO-LUMO gaps (∆E) in C60/P
clusters.
BNL/6-31G(d)
𝜔B97XD/6-31G(d)
Stru. #
HOMO
LUMO
∆E
HOMO
LUMO
∆E
1
-5.85
-2.31
3.54
-5.83
-2.45
3.38
2
-5.85
-2.29
3.56
-5.84
-2.42
3.42
3
-5.85
-2.31
3.54
-5.85
-2.45
3.39
4
-5.77
-2.31
3.46
-5.76
-2.44
3.32
5
-5.74
-2.31
3.43
-5.72
-2.44
3.28
6
-5.85
-2.34
3.51
-5.86
-2.48
3.38
7
-5.71
-2.37
3.35
-5.71
-2.51
3.20
8
-5.80
-2.37
3.43
-5.79
-2.50
3.29
9
-5.77
-2.37
3.40
-5.76
-2.49
3.27
10
-5.82
-2.31
3.51
-5.81
-2.43
3.37
11
-5.85
-2.26
3.59
-5.85
-2.40
3.46
12
-5.77
-2.31
3.46
-5.75
-2.44
3.30
13
-5.77
-2.31
3.46
-5.76
-2.44
3.32
14
-5.69
-2.34
3.35
-5.68
-2.46
3.22
15
-5.77
-2.31
3.46
-5.75
-2.46
3.30
16
-5.74
-2.34
3.40
-5.73
-2.47
3.26
17
-5.82
-2.39
3.43
-5.83
-2.51
3.32
18
-5.77
-2.37
3.40
-5.75
-2.49
3.26
19
-5.77
-2.34
3.43
-5.74
-2.48
3.26
20
-5.80
-2.34
3.46
-5.79
-2.48
3.31
21
-5.74
-2.39
3.35
-5.72
-2.52
3.20
22
-5.77
-2.31
3.46
-5.74
-2.44
3.30
23
-5.80
-2.31
3.48
-5.79
-2.46
3.33
24
-5.74
-2.31
3.43
-5.75
-2.45
3.30
25
-5.74
-2.34
3.40
-5.74
-2.48
3.26
26
-5.74
-2.37
3.37
-5.73
-2.49
3.24
27
-5.80
-2.34
3.46
-5.79
-2.48
3.30
28
-5.85
-2.34
3.51
-5.84
-2.46
3.38
29
-5.80
-2.34
3.46
-5.80
-2.47
3.33
30
-5.82
-2.29
3.54
-5.80
-2.43
3.37
31
-5.77
-2.31
3.46
-5.76
-2.45
3.32
32
-5.80
-2.31
3.48
-5.79
-2.43
3.36
33
-5.77
-2.31
3.46
-5.77
-2.43
3.33
34
-5.77
-2.29
3.48
-5.76
-2.42
3.34
35
-5.69
-2.31
3.37
-5.68
-2.44
3.24
36
-5.82
-2.29
3.54
-5.81
-2.43
3.38
37
-5.85
-2.34
3.51
-5.85
-2.49
3.37
38
-5.74
-2.37
3.37
-5.72
-2.51
3.21
39
-5.85
-2.37
3.48
-5.85
-2.50
3.35
40
-5.69
-2.31
3.37
-5.68
-2.46
3.22
41
-5.77
-2.31
3.46
-5.74
-2.45
3.29
S-16
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
Average
STDEVA
S-17
-5.77
-5.80
-5.82
-5.74
-5.80
-5.74
-5.82
-5.69
-5.74
-5.82
-5.74
-5.77
-5.74
-5.74
-5.77
-5.77
-5.71
-5.80
-5.69
-5.80
-5.74
-5.80
-5.78
0.05
-2.29
-2.34
-2.34
-2.37
-2.29
-2.31
-2.31
-2.34
-2.34
-2.34
-2.37
-2.37
-2.37
-2.34
-2.34
-2.31
-2.34
-2.34
-2.37
-2.26
-2.29
-2.29
-2.33
0.03
3.48
3.46
3.48
3.37
3.51
3.43
3.51
3.35
3.40
3.48
3.37
3.40
3.37
3.40
3.43
3.46
3.37
3.46
3.32
3.54
3.46
3.51
3.45
0.06
-5.76
-5.78
-5.81
-5.73
-5.76
-5.73
-5.81
-5.65
-5.72
-5.83
-5.73
-5.76
-5.72
-5.74
-5.76
-5.74
-5.71
-5.78
-5.66
-5.79
-5.72
-5.80
-5.76
0.05
-2.43
-2.46
-2.48
-2.48
-2.41
-2.44
-2.43
-2.47
-2.47
-2.47
-2.51
-2.50
-2.50
-2.46
-2.46
-2.45
-2.48
-2.47
-2.50
-2.38
-2.41
-2.42
-2.46
0.03
3.33
3.32
3.34
3.25
3.35
3.28
3.37
3.18
3.26
3.36
3.22
3.26
3.22
3.28
3.30
3.29
3.22
3.31
3.16
3.40
3.31
3.38
3.30
0.06
Table S3. Energies (in eV) of HOMO and LUMO and HOMO-LUMO gaps (∆E) in
C60/3P clusters.
BNL/6-31G(d)
𝜔B97XD/6-31G(d)
Stru. #
HOMO
LUMO
HOMO
LUMO
∆E
∆E
1
-5.36
-2.47
2.89
-5.38
-2.59
2.79
2
-5.37
-2.50
2.87
-5.36
-2.62
2.74
3
-5.37
-2.55
2.83
-5.38
-2.68
2.70
4
-5.39
-2.46
2.93
-5.40
-2.59
2.81
5
-5.40
-2.52
2.88
-5.39
-2.64
2.75
6
-5.29
-2.53
2.76
-5.30
-2.65
2.65
7
-5.24
-2.52
2.73
-5.25
-2.65
2.60
8
-5.41
-2.46
2.95
-5.41
-2.60
2.81
9
-5.36
-2.53
2.83
-5.35
-2.66
2.69
10
-5.37
-2.49
2.89
-5.38
-2.62
2.77
11
-5.42
-2.50
2.93
-5.43
-2.62
2.81
12
-5.38
-2.47
2.91
-5.38
-2.60
2.78
13
-5.28
-2.52
2.76
-5.31
-2.66
2.65
14
-5.24
-2.47
2.77
-5.24
-2.60
2.64
15
-5.28
-2.52
2.76
-5.28
-2.65
2.64
16
-5.30
-2.45
2.84
-5.30
-2.59
2.72
17
-5.25
-2.52
2.73
-5.25
-2.65
2.60
18
-5.32
-2.56
2.76
-5.33
-2.69
2.64
19
-5.37
-2.51
2.86
-5.38
-2.63
2.75
20
-5.27
-2.55
2.72
-5.28
-2.67
2.61
21
-5.36
-2.46
2.90
-5.37
-2.58
2.79
Average
-5.34
-2.50
2.83
-5.34
-2.63
2.71
STDEVA
0.06
0.03
0.07
0.06
0.03
0.08
S-18
Table S4. Energies (in eV) of HOMO and LUMO and HOMO-LUMO gaps (∆E) in
2C60/6P clusters
BNL/6-31G(d)
𝜔B97XD/6-31G(d)
Stru. #
HOMO
LUMO
HOMO
LUMO
∆E
∆E
1
-5.30
-2.52
2.77
-5.37
-2.61
2.76
2
-5.13
-2.52
2.61
-5.21
-2.61
2.60
3
-5.19
-2.54
2.65
-5.25
-2.63
2.61
4
-5.28
-2.53
2.75
-5.35
-2.62
2.73
5
-5.31
-2.59
2.72
-5.37
-2.67
2.69
6
-5.34
-2.54
2.80
-5.42
-2.62
2.79
7
-5.23
-2.58
2.66
-5.31
-2.66
2.64
8
-5.22
-2.52
2.71
-5.28
-2.60
2.67
9
-5.19
-2.51
2.69
-5.25
-2.59
2.66
10
-5.25
-2.51
2.74
-5.33
-2.60
2.74
Average
-5.24
-2.53
2.71
-5.31
-2.62
2.69
STDEVA
0.06
0.03
0.06
0.07
0.03
0.07
S-19
Table S5. Energies (in eV) of HOMO and LUMO and HOMO-LUMO gaps (∆E) in
3C60/7P clusters
BNL/6-31G(d)
𝜔B97XD/6-31G(d)
Stru. #
HOMO
LUMO
HOMO
LUMO
∆E
∆E
1
-5.25
-2.60
2.65
-5.33
-2.69
2.64
2
-5.06
-2.61
2.44
-5.11
-2.71
2.40
3
-5.14
-2.57
2.57
-5.19
-2.65
2.54
4
-4.96
-2.67
2.29
-5.01
-2.76
2.26
5
-5.16
-2.62
2.54
-5.24
-2.70
2.53
6
-4.97
-2.59
2.38
-5.03
-2.67
2.35
Average
-5.09
-2.61
2.48
-5.15
-2.70
2.45
STDEVA
0.12
0.04
0.13
0.12
0.04
0.14
S-20
Table S6. Average energies (in eV) of HOMO and LUMO
and HOMO-LUMO gap (∆E) as a function of cluster size.
BNL
𝜔B97XD
HOMO LUMO ∆E HOMO LUMO ∆E
Monomer -5.90
-2.24 3.66 -5.88
-2.35 3.53
C60/1P
-5.78
-2.33 3.45 -5.76
-2.46 3.30
C60/3P
-5.34
-2.50 2.83 -5.34
-2.63 2.71
2C60/6P
-5.24
-2.53 2.71 -5.31
-2.62 2.69
3C60/7P
-5.09
-2.61 2.48 -5.15
-2.70 2.45
S-21
Table S7. Energies (ECT) of the lowest singlet CT state (1CT1), electronic couplings
between S0 and 1CT1, and amount of transferred charge (QCT) from donor to acceptor
in C60/P clusters.
BNL
𝜔B97XD
( TDA )
(full-TDDFT)
Stru.
QCT (Donor)
Coupling/eV
ECT/ eV
ECT/ eV
1
0.966
0.006
2.295
2.215
2
0.967
0.009
2.146
2.034
3
0.903
0.000
2.334
2.206
4
0.988
0.003
2.277
2.134
5
0.963
0.002
2.133
1.981
6
0.970
0.006
2.207
2.088
7
0.720
0.011
1.910
1.797
8
0.982
0.005
2.199
2.057
9
0.980
0.001
2.152
2.012
10
0.808
0.003
2.169
2.023
11
0.832
0.048
2.224
2.134
12
0.977
0.004
2.190
2.058
13
0.956
0.004
2.228
2.095
14
0.960
0.003
2.132
2.001
15
0.896
0.003
2.118
1.996
16
0.803
0.037
2.196
1.917
17
0.970
0.011
2.234
2.109
18
0.868
0.011
2.176
2.040
19
0.970
0.004
2.166
2.022
20
0.899
0.001
2.324
2.173
21
0.944
0.005
2.095
1.960
22
0.783
0.044
2.151
2.018
23
0.983
0.005
2.287
2.150
24
0.874
0.000
2.310
2.169
25
0.974
0.017
2.089
1.959
26
0.698
0.055
2.052
1.947
27
0.995
0.001
2.290
2.142
28
0.972
0.015
2.248
2.122
29
0.724
0.016
2.117
1.992
30
0.978
0.010
2.322
2.179
31
0.943
0.010
2.189
2.054
32
0.884
0.006
2.338
2.207
33
0.828
0.069
2.168
2.055
34
0.611
0.023
2.117
2.041
35
0.841
0.005
2.159
2.028
36
0.989
0.001
2.287
2.147
37
0.982
0.013
2.187
2.062
38
0.932
0.011
2.075
1.930
39
0.695
0.040
2.107
1.992
40
0.980
0.002
2.160
2.016
S-22
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
Average
STDEVA
S-23
0.932
0.986
0.956
0.959
0.712
0.833
0.883
0.971
0.976
0.815
0.983
0.977
0.936
0.956
0.873
0.879
0.534
0.971
0.960
0.696
0.355
0.950
0.743
0.886
0.126
0.013
0.009
0.020
0.003
0.025
0.002
0.011
0.009
0.007
0.004
0.011
0.001
0.035
0.007
0.027
0.008
0.017
0.000
0.011
0.029
0.008
0.004
0.002
0.012
0.014
2.181
2.214
2.159
2.193
2.090
2.354
2.126
2.207
2.148
2.084
2.260
2.108
2.037
2.202
2.131
2.181
2.142
2.088
2.272
2.010
2.136
2.216
2.215
2.180
0.086
2.043
2.075
2.029
2.063
1.942
2.200
1.992
2.075
1.997
1.958
2.129
1.970
1.929
1.994
2.003
2.063
2.008
1.950
2.139
1.895
2.004
2.077
2.013
2.045
0.085
Table S8. Energies (ECT) of the lowest singlet CT state (1CT1), electronic couplings
between S0 and 1CT1, and amount of transferred charge (QCT) from donor to acceptor
C60/3P clusters.
BNL
𝜔B97XD
( TDA )
(full-TDDFT)
Stru.
QCT (Donor)
Coupling/eV
ECT/ eV
ECT/ eV
1
0.946
0.001
1.596
1.526
2
0.950
0.002
1.620
1.490
3
0.935
0.010
1.423
1.328
4
0.945
0.027
1.574
1.479
5
0.897
0.004
1.648
1.535
6
0.946
0.010
1.516
1.420
7
0.958
0.006
1.477
1.371
8
0.963
0.039
1.661
1.546
9
0.944
0.039
1.495
1.387
10
0.959
0.009
1.538
1.446
11
0.938
0.003
1.665
1.569
12
0.932
0.014
1.663
1.559
13
0.963
0.032
1.392
1.310
14
0.964
0.002
1.541
1.426
15
0.949
0.021
1.454
1.354
16
0.960
0.010
1.547
1.442
17
0.946
0.002
1.495
1.392
18
0.931
0.030
1.433
1.341
19
0.918
0.005
1.687
1.491
20
0.934
0.002
1.497
1.339
21
0.907
0.012
1.499
1.431
Average
0.942
0.013
1.544
1.437
STDEVA
0.018
0.013
0.088
0.081
S-24
Table S9. Energies (ECT) of the lowest singlet CT state (1CT1), electronic
couplings between S0 and 1CT1, and amount of transferred charge (QCT) from
donor to acceptor in 2C60/6P clusters.
BNL
𝜔B97XD
( TDA )
(full-TDDFT)
Stru.
QCT (Donor)
Coupling/eV
ECT/ eV
ECT/ eV
1
0.904
0.001
1.457
1.516
2
0.933
0.011
1.382
1.448
3
0.938
0.039
1.327
1.383
4
0.927
0.012
1.500
1.309
5
0.931
0.017
1.495
1.488
6
0.906
0.010
1.470
1.491
7
0.943
0.007
1.377
1.493
8
0.951
0.002
1.528
1.373
9
0.929
0.006
1.458
1.466
10
0.880
0.003
1.511
1.445
Average
0.924
0.011
1.450
1.441
STDEVA
0.022
0.011
0.067
0.066
S-25
Table S10. Energies (ECT) of the lowest singlet CT state (1CT1), electronic
couplings between S0 and 1CT1, and amount of transferred charge (QCT) from donor
to acceptor in 3C60/7P clusters.
BNL
𝜔B97XD
( TDA )
(full-TDDFT)
Stru.
QCT (Donor)
Coupling/eV
ECT/ eV
ECT/ eV
1
0.868
0.012
1.419
1.395
2
0.887
0.010
1.171
1.145
3
0.908
0.024
1.325
1.312
4
0.872
0.007
1.097
1.076
5
0.881
0.021
1.383
1.282
6
0.873
0.005
1.129
1.140
Average
0.882
0.013
1.254
1.225
STDEVA
0.015
0.008
0.139
0.123
S-26
Table S11. Energies (ECT2) of the second lowest singlet CT state
(1CT2), electronic couplings between S0 and 1CT2, and amount of
transferred charge (QCT) from donor to acceptor in C60/P clusters.
Stru.
QCT2 (Donor)
Coupling/eV
ECT2/ eV
1
0.799
0.003
2.355
2
0.912
0.031
2.295
3
0.747
0.016
2.518
4
0.880
0.005
2.314
5
0.950
0.022
2.219
6
0.789
0.015
2.299
7
0.489
0.084
2.100
8
0.918
0.003
2.457
9
0.816
0.009
2.426
10
0.794
0.020
2.219
11
0.902
0.026
2.278
12
0.965
0.007
2.285
13
0.980
0.002
2.344
14
0.572
0.001
2.291
15
0.586
0.003
2.259
16
0.674
0.054
2.239
17
0.966
0.010
2.356
18
0.865
0.009
2.237
19
0.907
0.027
2.279
20
0.830
0.003
2.468
21
0.962
0.003
2.308
22
0.964
0.003
2.289
23
0.632
0.003
2.441
24
0.996
0.002
2.395
25
0.901
0.006
2.287
26
0.865
0.000
2.255
27
0.995
0.000
2.560
28
0.978
0.005
2.430
29
0.867
0.010
2.343
30
0.987
0.001
2.509
31
0.845
0.003
2.230
32
0.937
0.006
2.401
33
0.956
0.034
2.270
34
0.875
0.002
2.175
35
0.865
0.003
2.184
36
0.930
0.006
2.319
37
0.893
0.013
2.288
38
0.975
0.001
2.192
39
0.548
0.025
2.251
40
0.875
0.008
2.250
41
0.966
0.007
2.271
42
0.993
0.005
2.290
S-27
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
Average
STDEVA
S-28
0.867
0.977
0.483
0.997
0.522
0.824
0.851
0.485
0.966
0.979
0.874
0.980
0.971
0.972
0.880
0.973
0.812
0.606
0.731
0.975
0.638
0.849
0.148
0.007
0.003
0.038
0.001
0.011
0.021
0.013
0.004
0.005
0.004
0.014
0.001
0.008
0.002
0.038
0.010
0.003
0.011
0.076
0.010
0.008
0.012
0.017
2.388
2.370
2.241
2.462
2.221
2.288
2.180
2.127
2.357
2.219
2.211
2.410
2.227
2.229
2.287
2.270
2.316
2.117
2.193
2.412
2.334
2.302
0.099
Table S12. Energies (ECT2) of the second lowest singlet CT state (1CT2),
electronic couplings between S0 and 1CT2, and amount of transferred charge
(QCT) from donor to acceptor in C60/3P clusters.
Stru.
QCT2 (Donor)
Coupling /eV
ECT2/ eV
1
0.803
0.019
1.684
2
0.870
0.016
1.685
3
0.060
0.922
1.614
4
0.015
0.948
1.635
5
0.000
0.924
1.733
6
0.906
0.001
1.569
7
0.001
0.937
1.671
8
0.950
0.003
1.789
9
0.914
0.008
1.707
10
0.950
0.016
1.678
11
0.944
0.004
1.713
12
0.942
0.011
1.681
13
0.960
0.019
1.543
14
0.962
0.014
1.674
15
0.930
0.016
1.727
16
0.960
0.007
1.597
17
0.936
0.007
1.525
18
0.924
0.008
1.575
19
0.918
0.000
1.719
20
0.874
0.014
1.602
21
0.951
0.004
1.615
Average
0.925
0.012
1.654
STDEVA
0.038
0.013
0.069
S-29
Table S13. Energies (ECT2) of the second lowest singlet CT state (1CT2),
electronic couplings between S0 and 1CT2, and amount of transferred charge
(QCT) from donor to acceptor in 2C60/6P clusters.
Stru.
QCT2 (Donor)
Coupling /eV
ECT2/ eV
1
0.911
0.019
1.589
2
0.924
0.007
1.424
3
0.938
0.006
1.516
4
0.923
0.017
1.527
5
0.926
0.021
1.552
6
0.909
0.010
1.546
7
0.943
0.005
1.488
8
0.947
0.037
1.600
9
0.907
0.016
1.495
10
0.684
0.008
1.515
Average
0.901
0.015
1.525
STDEVA
0.077
0.010
0.051
S-30
Table S14. Energies (ECT2) of the second lowest singlet CT state (1CT2),
electronic couplings between S0 and 1CT2, and amount of transferred charge (QCT)
from donor to acceptor in 3C60/7P clusters.
Stru.
QCT2 (Donor)
Coupling /eV
ECT2/ eV
1
0.878
0.010
1.484
2
0.892
0.017
1.290
3
0.906
0.007
1.383
4
0.872
0.001
1.190
5
0.890
0.001
1.644
6
0.874
0.003
1.214
Average
0.885
0.006
1.344
STDEVA
0.013
0.006
0.174
S-31
Table S15. Energies of the lowest CT triplet state (E(3CT1)) and
amount of transferred charge (QCT) from donor to acceptor in C60/P
clusters.
BNL
𝜔B97XD
( TDA )
(full-TDDFT)
Stru.
Q(3CT1)
E(3CT1)/ eV
E(3CT1)/ eV
1
0.987
2.296
2.214
2
0.975
2.147
2.032
3
0.969
2.251
2.208
4
0.989
2.277
2.134
5
0.989
2.132
1.986
6
0.973
2.208
2.087
7
0.743
1.942
1.767
8
0.988
2.200
2.057
9
0.589
2.153
2.012
10
0.947
2.162
2.018
11
0.926
2.235
2.110
12
0.979
2.190
2.057
13
0.988
2.228
2.094
14
0.968
2.134
2.000
15
0.951
2.119
1.998
16
0.958
2.188
1.911
17
0.972
2.234
2.108
18
0.975
2.176
2.036
19
0.976
2.166
2.022
20
0.998
2.325
2.173
21
0.970
2.095
1.960
22
0.963
2.154
2.017
23
0.990
2.287
2.150
24
0.997
2.310
2.169
25
0.969
2.089
1.954
26
0.846
2.067
1.930
27
0.996
2.290
2.142
28
0.984
2.248
2.121
29
0.957
2.115
1.994
30
0.996
2.322
2.179
31
0.977
2.189
2.057
32
0.988
2.340
2.206
33
0.955
2.168
2.050
34
0.941
2.096
2.048
35
0.979
2.166
2.027
36
0.990
2.287
2.147
37
0.987
2.188
2.058
38
0.984
2.075
1.929
S-32
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
Average
STDEVA
S-33
0.935
0.985
0.980
0.994
0.974
0.984
0.952
0.999
0.970
0.981
0.979
0.959
0.987
0.982
0.938
0.981
0.973
0.916
0.964
0.926
0.979
0.932
0.914
0.979
0.454
0.951
0.088
2.108
2.160
2.181
2.214
2.159
2.193
2.089
2.354
2.125
2.206
2.148
2.083
2.259
2.108
2.041
2.134
2.130
2.189
2.156
2.087
2.273
2.028
2.216
2.217
2.105
2.178
0.083
1.990
2.016
2.042
2.075
2.032
2.062
1.957
2.200
1.992
2.073
2.002
1.957
2.129
1.970
1.918
1.994
2.000
2.061
2.020
1.950
2.138
1.892
2.011
2.077
2.004
2.043
0.087
Table S16 Energies of the lowest CT triplet state (E(3CT1)) and
amount of transferred charge (QCT) from donor to acceptor in C60/3P
clusters.
BNL
𝜔B97XD
( TDA )
(full-TDDFT)
Stru.
Q(3CT1)
E(3CT1)/ eV
E(3CT1)/ eV
1
0.910
1.596
1.527
2
0.752
1.618
1.490
3
0.633
1.436
1.322
4
0.736
1.567
1.472
5
0.931
1.647
1.539
6
0.933
1.516
1.416
7
0.948
1.476
1.374
8
0.722
1.656
1.547
9
0.883
1.490
1.378
10
0.950
1.536
1.435
11
0.913
1.664
1.570
12
0.795
1.662
1.559
13
0.911
1.383
1.301
14
0.959
1.541
1.428
15
0.701
1.448
1.353
16
0.840
1.551
1.444
17
0.881
1.495
1.390
18
0.749
1.434
1.332
19
0.869
1.673
1.491
20
0.887
1.497
1.370
21
0.865
1.496
1.414
Average
0.846
1.542
1.436
STDEVA
0.095
0.087
0.082
S-34
Table S17. Energies of the lowest CT triplet state
(E(3CT1)) and amount of transferred charge (QCT)
from donor to acceptor in 2C60/6P clusters
Stru.
Q(3CT1)
E(3CT1)/ eV
1
*
*
2
0.932
1.382
3
0.932
1.323
4
*
*
5
*
*
6
0.891
1.469
7
0.942
1.376
8
*
*
9
*
*
10
*
*
S-35
Table S18. Energies of the lowest CT triplet state
(E(3CT1)) and amount of transferred charge (QCT)
from donor to acceptor in 3C60/7P clusters.
Stru.
Q(3CT1)
E(3CT1)/ eV
1
*
*
2
0.878
1.166
3
*
*
4
0.872
1.089
5
*
*
6
*
*
S-36