Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for Organic Photovoltaics

Table 1

Excitation energies and oscillator strengths of 3,4-diphenyl-1,2,5-thiadiazole 1-oxide calculated by using TDDFT and the CHIH(small) model chemistry.

Excited State	1:	Singlet-A	3.3786 eV	366.97 nm	𝑓=0.0477
63 → 67		0.22354
65 → 67		0.14980
66 → 67		0.60774
Excited State	2:	Singlet-A	3.8166 eV	324.85 nm	𝑓=0.0222
61 → 67		0.41771
63 → 67		0.22445
64 → 67		0.17251
65 → 67		0.41396
66 → 67		−0.11265
Excited State	3:	Singlet-A	4.3360 eV	285.94 nm	𝑓=0.0819
63 → 67		−0.31629
64 → 67		0.56550
66 → 67		0.19535
Excited State	4:	Singlet-A	4.3668 eV	283.93 nm	𝑓=0.0543
61 → 67		−0.12090
63 → 67		−0.40626
64 → 67		−0.24884
65 → 67		0.45779
Excited State	5:	Singlet-A	4.6504 eV	266.61 nm	𝑓=0.0774
60 → 67		0.11497
61 → 67		0.34959
62 → 67		0.40642
63 → 67		−0.23124
64 → 67		−0.18987
65 → 67		−0.20023
66 → 67		0.14139
Excited State	6:	Singlet-A	4.7230 eV	262.51 nm	𝑓=0.0422
61 → 67		−0.31143
62 → 67		0.52106
63 → 67		0.19105
64 → 67		0.11226
64 → 68		−0.10636
Excited State	7:	Singlet-A	5.0935 eV	243.41 nm	𝑓=0.0219
58 → 67		0.10081
59 → 67		0.17992
60 → 67		0.39836
61 → 67		−0.15856
66 → 68		0.45570
Excited State	8:	Singlet-A	5.1635 eV	240.12 nm	𝑓=0.0363
58 → 67		0.12525
60 → 67		0.47276
66 → 68		−0.44998
Excited State	9:	Singlet-A	5.4269 eV	228.46 nm	𝑓=0.0046
59 → 67		0.57372
61 → 67		0.14968
64 → 68		0.10981
66 → 68		−0.18025
Excited State	10:	Singlet-A	5.4817 eV	226.18 nm	𝑓=0.0097
59 → 67		−0.12433
62 → 67		0.19734
62 → 71		0.12404
63 → 68		0.14583
63 → 69		−0.16390
63 → 70		−0.11249
64 → 68		0.49784
65 → 68		−0.14970
65 → 70		0.11729
66 → 69		0.25687