Table 10. Summary of substituent effects on the electro-optical properties of M1–M6.

Property	M1	M2	M3	M4	M5	M6
Substituent	3,5-Dimethylphenyl	Indol-2-yl	3-Methyl-indol-2-yl	5,6-Dimethyl-indol-2-yl	3,6-Dimethoxy fluoren-9-yl	Triphenylamine
MPP (Å)	0.540	0.350	0.445	0.432	0.611	0.686
HOMO (eV)	−5.72	−5.66	−5.61	−5.54	−5.49	−5.41
LUMO (eV)	−4.10	−4.13	−4.13	−4.11	−4.11	−4.07
E gap (eV)	1.62	1.52	1.48	1.44	1.38	1.35
λ max (nm) (gas phase)	669	704	717	733	764	553
LHE	0.83	0.93	0.93	0.94	0.95	0.91
τ (ns)	1.17	0.78	0.82	0.85	0.82	1.10
λ e (eV)	0.37	0.37	0.37	0.37	0.36	0.39
K h (×1015 s−1)	2.25	2.48	2.50	2.73	2.74	2.65
E b (eV)	0.33	0.24	0.22	0.23	0.21	0.20
V OC (V)	1.060	1.025	1.034	1.055	1.051	1.091
FF (%)	88.74	88.45	88.52	88.69	88.66	88.98
Expected PCE (%)	19.5	18.5	19	19.8	20.5	21.5