TD-DFT Investigations on Optoelectronic Properties of Fluorescein Dye Derivatives in Dye-Sensitized Solar Cells (DSSCs)
Table 3
The absorption properties of studied dye derivatives in a gas phase and acetonitrile.
Dyes
In gas
Acetonitrile
(nm)
in eV
Transition
(nm)
in eV
Transition
FS
390.56
3.1749
0.0253
H → L (93.65%)
369.69
3.3537
0.0587
H → L (89.41%)
370.13
3.3501
0.0003
H → L + 1 (59.58%)
353.13
3.5110
0.0071
H → L + 2 (36.25%)
362.23
3.4232
0.0004
H → L + 1 (75.57%)
338.02
3.6680
0.0326
H → L + 3 (50.90%)
347.56
3.5677
0.0003
H → L (7.55%)
331.28
3.7426
0.0391
H → L + 6 (77.12%)
355.00
3.7014
0.0528
H → L + 4 (68.92%)
322.26
3.8473
0.0084
H → L (84.67%)
327.74
3.7834
0.0359
H → L + 2 (68.24%)
294.05
4.2164
0.0190
H → L (61.20%)
FSA
368.51
3.3645
0.0003
H → L (93.65%)
358.71
3.4564
0.0265
H → L + 1 (51.255)
353.18
3.5105
0.0589
H → L + 1 (59.58%)
353.73
3.5050
0.0061
H → L + 3 (40.31%)
344.24
3.6017
0.0129
H → L + 1 (75.57%)
347.68
3.5661
0.1224
H → L + 1 (43.32%)
328.30
3.7765
0.0214
H → L (75.55%)
337.03
3.6787
0.0015
H → L (53.01%)
322.93
3.8393
0.0099
H → L + 4 (68.92%)
334.65
3.7049
0.0034
H → L (69.58%)
320.89
3.8638
0.0403
H → L + 2 (68.24%)
317.79
3.9015
0.0015
H → L (47.99%)
FSE
413.62
2.9975
0.0175
H → L (96.79%)
390.28
3.1768
0.0348
H → L (96.88%)
376.73
3.2911
0.0003
H → L + 1 (82.35%)
353.17
3.5107
0.0072
H → L (8.44%)
369.83
3.3524
0.0002
H → L + 1 (60.45%)
339.32
3.6539
0.0715
H → L + 3 (64.09%)
365.92
3.3883
0.0007
H → L (83.19%)
333.98
3.7123
0.0245
H → L + 4 (59.45%)
340.06
3.6460
0.0362
H → L + 2 (51.62%)
329.51
3.7627
0.0174
H → L (77.87%)
331.56
3.7394
0.0603
H → L + 1 (50.53%)
305.32
4.0608
0.0159
H → L + 2 (77.38%)
FSM
380.31
3.2601
0.0312
H → L (91.99%)
363.62
3.4097
0.0734
H → L (87.53%)
369.63
3.3542
0.0003
H → L + 1 (62.35%)
353.22
3.5102
0.0068
H → L + 3 (43.93%)
356.67
3.4762
0.0004
H → L + 1 (75.19%)
337.68
3.6716
0.0220
H → L + 3 (46.64%)
340.47
3.6416
0.0018
H → L (67.27%)
329.93
3.7579
0.0388
H → L + 3 (81.16%)
331.97
3.7348
0.0312
H → L + 3 (69.98%)
320.76
3.8653
0.0087
H → L (86.85%)
323.65
3.8309
0.0205
H → L + 2 (77.57%)
290.22
4.2721
0.0308
H → L + 2 (53.75%)
FSO
369.67
3.3539
0.0002
H → L + 1 (60.73%)
357.42
3.4689
0.0887
H → L (85.79%)
364.34
3.4030
0.0413
H → L (84.62%)
353.14
3.5109
0.0134
H → L + 3 (46.22%)
349.72
3.5452
0.0004
H → L + 1 (72.09%)
337.35
3.6752
0.0291
H → L (40.51%)
333.54
3.7172
0.0261
H → L + 3 (48.88%)
327.72
3.7832
0.0059
H → L+3 (82.29%)
326.48
3.7977
0.0496
H → L (65.11%)
319.92
3.8754
0.0093
H → L (87.05%)
314.74
3.9392
0.0095
H → L + 2 (77.57%)
302.13
4.1036
0.0249
H → L (88.61%)
FST
421.81
2.9394
0.0196
H → L (96.87%)
397.74
3.1173
0.0360
H → L (97.64%)
383.62
3.2319
0.0007
H → L + 1 (86.15%)
353.20
3.5104
0.0121
H → L + 1 (41.14%)
373.16
3.3225
0.0008
H → L (86.70%)
343.16
3.6130
0.4195
H → L + 1 (54.56%)
369.95
3.3513
0.0002
H → L (63.24%)
338.17
3.6663
0.1284
H → L + 3 (32.36%)
341.76
3.6278
0.0627
H → L + 3 (47.86%)
334.76
3.7036
0.0086
H → L + 4 (42.69%)
334.78
3.7035
0.2335
H → L + 2 (38.95%)
330.99
3.7459
0.0657
H → L + 1 (48.39%)
The bolded values in Table 3 indicate the highest value of oscillator strength with respect to the calculated the (nm), excitation energies (eV), oscillator strengths (), assignment of molecular orbital contributions, and character.
