Journal
MATERIALS
Volume 15, Issue 23, Pages -Publisher
MDPI
DOI: 10.3390/ma15238590
Keywords
organic field-effect transistors; schiff base compounds; density functional theory; optoelectronic properties; charge transport
Categories
Funding
- King Abdulaziz City for Science and Technology (KACST), Riyadh, Saudi Arabia
- [12-ADV2976-07-R]
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Organic semiconductors have gained significant interest as active materials in electronic devices due to their advantages over conventional semiconductors. In this study, we designed four Schiff base compounds and investigated the effect of electron donor/acceptor groups on their electronic and transport properties. The results showed that Compound 3 exhibited optical, electronic, and charge transport properties suitable for organic electronic device applications.
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 (lambda(abs)) 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 lambda(abs). 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.
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