Table 1 The structural, electronic, and charge transport parameters of liq, lisq, and liseq.
From: DFT study to discover new EIL materials based on the quinolate derivatives involving S and Se atoms
dO/S/Se−M (Å) | dN−M (Å) | HOMO (eV) | LUMO (eV) | IP (eV) | EA (eV) | η (eV) | χ (eV) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Liq | 1.752 | 1.962 | -4.883 | -1.527 | 6.567 | 0.086 | 3.240 | 3.326 | |||||
LiSq | 1.763 | 1.945 | -4.905 | -1.943 | 6.605 | 0.397 | 3.104 | 3.501 | |||||
LiSeq | 1.919 | 1.949 | -4.762 | -2.003 | 6.521 | 0.468 | 3.026 | 3.494 | |||||
λh (eV) | λe (eV) | t2h (eV) | t2e (eV) | kh (s− 1) | ke (s− 1) | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Liq | 0.345 | 0.090 | 0.034 | 0.067 | 3.410 × 1013 | 1.050 × 1014 | |||||||
LiSq | 0.227 | 0.344 | 0.004 | 0.134 | 1.480 × 1013 | 1.820 × 1013 | |||||||
LiSeq | 0.199 | 0.338 | 0.04 | 0.001 | 2.190 × 1014 | 3.860 × 108 | |||||||
