Electronic Structures and Optical Properties of Phenyl C71 Butyric Acid Methyl Esters
Table 1
The excitation energies (eV), wavelength (nm), oscillator strengths , and the transition configurations with coefficients larger than 10% for the first excited state S1 and the excited states at absorption peaks in UV/Vis region for ,PC71BM and ,PC71BM in toluene.
States
Transition configurations
(nm/eV)
,PC71BM
CAM-B3LYP
S1
H→L (56%); H→L + 1 (19%); H − 2→L + 1 (13%)
548/2.26
0.0077
S7
H − 2→L + 1 (56%); H→L + 1 (10%)
456/2.72
0.0770
S22
H→L + 3 (27%); H − 3→L + 1 (17%); H − 2→L + 3 (14%); H − 7→L + 2 (12%); H − 3→L (10%)
372/3.33
0.2047
B3LYP
S1
H→L + 1 (73%); H→L (26%)
621/2.00
0.0020
S8
H − 2→L + 1 (69%)
530/2.34
0.0635
S25
H − 5→L + 2 (32%); H − 8→L (25%); H→L + 3 (16%); H − 3→L + 1 (10%)
444/2.79
0.0690
PBE0
S1
H→L + 1 (89%)
597/2.08
0.0003
S8
H − 2→L + 1 (69%)
512/2.43
0.0660
S25
H − 5→L + 2 (24%); H − 7→L + 2 (12%); H − 4→L + 2 (11%)
425/2.92
0.0817
,PC71BM
CAM-B3LYP
S1
H→L + 2 (28%); H − 1→L (22%); H − 2→L + 1 (15%); H − 1→L + 2 (12%); H→L (11%)
535/2.32
0.0003
S5
H→L (29%); H − 1→L (25%); H − 2→L (18%)
478/2.60
0.0864
S29
H − 3→L + 2 (26%); H→L + 3 (23%); H − 1→L + 3 (19%)
365/3.39
0.1991
B3LYP
S1
H→L (87%)
608/2.04
0.0002
S8
H→L + 2 (39%); H − 2→L (19%); H − 4→L (13%)
544/2.28
0.0709
S26
H − 7→L + 1 (29%); H − 6→L (22%); H − 7→L + 2 (14%)
458/2.71
0.0738
PBE0
S1
H→L (81%)
586/2.12
0.0003
S9
H − 1→L + 2 (44%); H − 2→L + 1 (23%); H − 4→L + 1 (10%)
526/2.36
0.0537
S26
H − 6→L (26%); H − 7→L + 1 (25%); H − 7→L + 2 (11%)
