DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs)

Table 3

The calculated HOMO (eV), LUMO (eV), bandgap (∆E/eV), absorption wavelengths (λ_max/nm), oscillator strengths (f), light harvesting efficiencies (LHE), and electronic transition assignments of the gas-phase D1-D1.7 derivatives using B3LYP/6-311++G.

Dye	HOMO	LUMO	∆E	λmax	f	LHE	Major transition assignment
D1	−5.759	−1.165	4.594	290	0.530	0.705	HOMO- > LUMO (97%)
D1.1	−5.624	−0.993	4.631	287	0.400	0.602	HOMO- > LUMO (91%)
D1.2	−5.227	−0.771	4.456	282	0.171	0.326	H-1- > LUMO (48%), H-1- > L+1 (46%)
D1.3	−5.870	−1.078	4.792	275	0.412	0.613	HOMO- > LUMO (77%)
D1.4	−5.310	−1.894	3.415	300	0.406	0.607	HOMO- > LUMO (92%)
D1.5	−6.709	−2.392	4.317	305	0.311	0.512	HOMO- > LUMO (72%)
D1.6	−6.691	−3.232	3.459	435	0.024	0.055	HOMO- > LUMO (99%)
D1.7	−6.599	−2.315	4.284	244	0.145	0.284	H1>L+1(60%), H3>LUMO(28%),