Table 1 Electrochemical properties and DFT/TD-DFT results of the studied Ir(III) emitters

From: Exceptionally high brightness and long lifetime of efficient blue OLEDs for programmable active-matrix display

Complex

Experimental

DFT/TD-DFT Calculation

E1/2ox (V)

HOMO (eV)

LUMO (eV)

Eg (eV)

HOMO (eV)

LUMO (eV)

H → L (eV)

Major Contribution (s0 → s1)

Oscilator Strength

m-CF3

+1.19

−5.55

−2.87

2.68

−5.48

−1.87

3.61

H → L 98.4%

0.0001

p-CF3

+1.15

−5.52

−2.94

2.58

−5.47

−1.84

3.63

H → L 98.5%

0.0001

tBuCz-m-CF3

+0.97

−5.36

−2.86

2.50

−5.08

−1.92

3.16

H → L 91.0%

H−3 → L 8.6%

0.0007

tBuCz-p-CF3

+0.96

−5.36

−2.91

2.48

−5.07

−1.89

3.18

H → L 91.6%

H−3 → L 8.1%

0.0005