Theoretical Insight into Organic Dyes Incorporating Triphenylamine-Based Donors and Binary 𝝅-Conjugated Bridges for Dye-Sensitized Solar Cells

Table 1

Selected excitation energies (𝐸, nm), oscillator strength (𝑓), and relative orbital contributions to the optical transitions between 350 and 800 nm of the absorption spectra of tpa-based sensitizers in chloroform solution^a.

𝐸	𝑓	Composition	𝐸	𝑓	Composition
C219			C219 ′
713.1	1.281	H−0→L+0 (100%)	630.0	1.456	H−0→L+0 (99%)
530.4	0.616	H−1→L+0 (97%)	487.4	0.409	H−1→L+0 (97%)
438.5	0.281	H−0→L+1 (88%)	423.0	0.292	H−0→L+1 (91%)
387.3	0.023	H−3→L+0 (72%); H−1→L+1 (14%)	354.5	0.085	H−0→L+2 (67%); H−1→L+1 (24%)
363.3	0.212	H−0→L+2 (86%)	350.5	0.023	H−0→L+3 (90%)
356.4	0.152	H−1→L+1 (68%)
4			4 ′
754.3	0.487	H−0→L+0 (100%)	635.1	0.699	H−0→L+0 (99%)
658.2	0.286	H−1→L+0 (99%)	559.7	0.314	H−1→L+0 (98%)
532.3	0.967	H−2→L+0 (98%)	490.5	0.713	H−2→L+0 (97%)
450.5	0.137	H−0→L+1 (94%)	429.5	0.201	H−0→L+1 (93%)
412.3	0.170	H−1→L+1 (79%); H−3→L+0 (17%)	390.6	0.193	H−1→L+1 (88%)
382.5	0.078	H−4→L+0 (69%); H−0→L+2 (25%)	366.4	0.267	H−0→L+2 (81%)
381.9	0.211	H−0→L+2 (62%); H−4→L+0 (30%)	353.6	0.029	H−0→L+3 (88%)
355.6	0.109	H−2→L+1 (59%); H−6→L+0 (24%)	350.9	0.076	H−2→L+1 (70%)
352.2	0.029	H−0→L+3 (88%)
349.1	0.201	H−1→L+2 (90%)

aOnly oscillator strength 𝑓>0.02 and orbital percentage > 10% are reported, where H = HOMO and L = LUMO.