A computational study to the optoelectronic properties of Al Schiff base complex for Efficient OLED

In this work, a Schiff base complex derived from ninhydrin-glycine ligand (NG) with Al (III) metal was designed. Detailed optoelectronic investigations are performed using experimental measurement and density functional theory (DFT) calculations. Good agreement between the calculated results and the experimental ones is achieved. Furthermore, Marcus theories is used to predict the charge transport properties in order to estimate the possibility of introducing this compound in OLED devices. The calculated results showed that AI-NG has good and balance electron and hole charge transfer with an intermolecular charge hopping rates equal to 4.10 10
¹⁴
and 4.86 10
¹⁴
, respectively. Using these interesting calculated properties an ITO/ AI-NG/AI: LiF OLED device is numerically simulated using Silvaco Atlas 2-D software. The device shows a good electrical behavior with a turn-on voltage equal to 6.9 V.