Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials

Table 6

Fluorescence energies and radiative lifetime of PFV-alt-PDONV and PFV-alt-PDIH-PPV (𝑛=1-3) obtained by TDDFT//B3LYP/6-31G(d).

Oligomer	Electronic transition	𝑓	Fluorescence energies (eV)	Lifetime (ns)	Main configurations
(PFV-alt-PDONV)𝑛
𝑛=1	𝑆1→𝑆0	1.2498	2.71	2.51	H→L (76%)
𝑛=2	𝑆1→𝑆0	2.5731	2.56	1.37	H→L (82%)
𝑛=3	𝑆1→𝑆0	3.1934	2.54	1.12	H→L (82%)
𝑛=∞			2.45	0.36
Exp. [31]			2.37
(PFV-alt-PDIH-PPV)𝑛
𝑛=1	𝑆1→𝑆0	1.5925	2.75	1.91	H→L (74%)
𝑛=2	𝑆1→𝑆0	3.4649	2.28	1.28	H→L (79%)
𝑛=3	𝑆1→𝑆0	4.7141	2.17	1.04	H→L (81%)
𝑛=∞			1.86	0.61
Exp. [32]			1.85