Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells
Table 1
Absorption wavelengths, oscillator strengths (), and the orbitals involved in the transitions of coumarin derivatives using M06-2X/6-311G(d) and acetonitrile as solvent.
Molecule
(nm)
(nm)
Transitions (%)
NKX-2587
479
507
1.1686
H → L (91%) H − 1 → L (4%) H → L + 1 (3%)
329
0.1718
H → L + 1 (88%) H → L (2%)
312
0.1284
H − 1 → L (86%) H → L (4%) H − 2 → L + 1 (3%)
236
0.1087
H − 1 → L + 1 (36%) H → L + 3 (21%) H → L + 4 (11%) H − 4 → L (9%) H → L + 3 (7%) H → L + 5 (3%) H − 1 → L + 3 (2%)
NKX-2677
501
511
1.6028
H → L (81%) H − 1 → L (10%) H → L + 1 (8%)
370
0.2034
H → L + 1 (85%) H → L (5%) H → L + 2 (4%) H − 1 → L (2%)
350
0.2098
H − 1 → L (80%) H → L (12%) H − 3 → L (5%)
256
0.1572
H − 3 → L (48%) H − 5 → L (30%) H − 6 → L (5%) H − 4 → L (3%) H → L + 4 (3%)
CTH-12
501
—
1.5737
H → L (81%) H → L + 1 (9%) H − 1 → L (9%)
369
0.2016
H → L + 1 (82%) H → L + 2 (7%) H → L (7%)
345
0.2391
H − 1 → L (82%) H → L (10%) H − 2 → L (5%)
266
0.1012
H − 1 → L + 1 (35%) H − 3 → L (18%) H → L + 4 (18%) H − 2 → L (11%) H − 5 → L (4%) H → L + 2 (3%)
CTH-21
502
—
1.3246
H → L (83%) H − 1 → L (8%) H → L + 1 (8%)
372
0.3792
H → L + 1 (81%) H → L (9%) H → L + 2 (6%)
351
0.2422
H − 1 → L (80%) H − 3 → L (7%) H → L (7%) H → L + 1 (2%)
264
0.1401
H − 3 → L (38%) H − 4 → L (30%) H − 1 → L + 1 (16%) H − 2 → L (4%)
CTH-22
512
—
1.3114
H → L (84%) H → L + 1 (8%) H – 1 → L (7%)
374
0.3876
H → L + 1 (76%) H → L + 2 (11%) H → L (9%)
344
0.2567
H − 1 → L (76%) H – 3 → L (7%) H – 2 → L (6%) H → L (5%) H → L + 1 (2%)
267
0.1259
H − 3 → L (48%) H – 1 → L + 1 (17%) H − 2 → L (8%) H − 4 → L (7%) H → L + 4 (5%) H − 10 → L (4%)
NKX-2697
509
501
1.6247
H → L (71%) H − 1 → L (16%) H → L + 1 (11%)
396
0.6693
H → L + 1 (69%) H → L (14%) H → L + 2 (12%)
382
0.1941
H − 1 → L (68%) H → L (14%) H − 3 → L (11%) H → L + 1 (3%)
296
0.1079
H − 3 → L (52%) H − 1 → L (9%) H − 6 → L (7%) H − 2 → L (6%) H − 1 → L + 1 (6%) H → L + 2 (5%) H − 2 → L + 1 (3%) H − 5 → L (2%)
CTH-122
538
—
1.1430
H → L (79%) H − 1 → L (10%) H → L + 1 (8%)
414
1.0738
H → L + 1 (59%) H → L (16%) H → L + 2 (9%) H − 1 → L (8%) H − 1 → L + 1 (3%)
389
0.0549
H − 1 → L (62%) H → L + 1 (15%) H − 3 → L (12%) H → L + 2 (5%) H → L (4%)
307
0.0805
H − 3 → L (48%) H − 5 → L (13%) H − 1 → L (12%) H − 2 → L (10%) H − 2 → L + 1 (4%) H − 1 → L + 1 (3%)
CTH-222
540
—
0.9540
H → L (83%) H → L + 1 (8%) H − 1 → L (7%)
419
1.1263
H → L + 1 (58%) H → L (15%) H → L + 2 (12%) H − 1 → L (8%) H − 1 → L + 1 (4%)
384
0.1283
H − 1 → L (60%) H − 3 → L (16%) H → L + 1 (12%) H → L + 2 (5%) H − 2 → L (2%)
291
0.0942
H − 1 → L + 1 (65%) H − 1 → L (7%) H − 3 → L (5%) H − 2 → L + 2 (4%) H → L + 1 (3%) H − 2 → L (3%)
= experimental maximum absorption wavelength was measured in acetonitrile as solvent. Lower contributions to 2% are not shown.
