Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells

Table 1

(a) The FMOs, H-L_gap energies, and absorption peaks of N3. (b) The FMO (eV) and H-L_gap (eV) energies of systems 1–4.

(a)

Dye	LUMO (eV)	HOMO (eV)	H-Lgap (eV)	Wavelength (nm) of absorption peaks
(experimental)	−3.47	−5.36	1.89	311, 385, 530
N3 (simulated)	−3.67	−5.63	1.96	322, 405, 542

Experimental [29].

(b)

System	LUMOs (eV)	HOMOs (eV)	H-Lgap (eV)
1	−3.867	−5.682	1.815
2	−3.630	−5.508	1.878
3	−3.762	−5.865	2.103
4	−3.882	−5.919	2.037