Integrated manufacturing of REciclable multi-material COmposites for the TRANSport sector
Tuning the Electronic and Charge Transport Properties of Schiff Base Compounds by Electron Donor and/or Acceptor Groups
Organic semiconductors have gained substantial interest as active materials in electronic devices due to their advantages over conventional semiconductors. We first designed four Schiff base compounds, then the effect of electron donor/acceptor groups (methyl/nitro) was studied on the compounds’ electronic and transport nature. The absorption spectra (λabs) were computed by time-dependent DFT at TD-B3LYP/6-31+G** level. The effect of different solvents (ethanol, DMF, DMSO, and acetone) was investigated on the λabs. The substitution of the -NO2 group to the furan moiety at the 5th position in Compound 3 leads to a red-shift in the absorption spectrum. A smaller hole reorganization energy value in Compound 3 would be beneficial to get the hole’s intrinsic mobility. In contrast, a reduced-electron reorganization energy value of Compound 4 than hole may result in enhanced electron charge transfer capabilities. The reorganization energies of compounds 1 and 2 exposed balanced hole/electron transport probability. The optical, electronic, and charge transport properties at the molecular level indicate that Compound 3 is suitable for organic electronic device applications.
» Author: Ahmad Irfan
» Reference: doi: 10.3390/ma15238590
» Publication Date: 02/12/2022
This project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement Nº 768737
