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

Table 2

The HOMO and LUMO energies, HOMO-LUMO gaps, lowest vertical excitation energies (𝐸_𝐴), oscillator strengths (𝑓), and relative LHE (RLHE) for all sensitizers^a.

Solutions	Sensitizers	LUMO	HOMO	HOMO-LUMO	𝐸𝐴	𝑓	RLHE
Chloroform	1	−2.51	−4.56	2.05	1.82	1.150	0.980
	C219	−2.70	−4.67	1.97	1.74	1.281	1.000
	2	−2.73	−4.65	1.92	1.70	1.435	1.016
	3	−2.56	−4.56	2.00	1.76	0.614	1.123
	4	−2.76	−4.65	1.89	1.65	0.487	1.000
	5	−2.81	−4.64	1.84	1.60	0.524	1.040
DMF	1	−2.59	−4.60	2.01	1.79	1.153	0.982
	C219	−2.76	−4.69	1.92	1.71	1.273	1.000
	2	−2.79	−4.67	1.88	1.67	1.431	1.017
	3	−2.64	−4.61	1.98	1.74	0.630	1.120
	4	−2.82	−4.69	1.87	1.63	0.500	1.000
	5	−2.86	−4.68	1.82	1.58	0.537	1.038

aAll energies are in eV.