期刊
MOLECULES
卷 27, 期 24, 页码 -出版社
MDPI
DOI: 10.3390/molecules27248672
关键词
organic semiconductor materials; benzothiazole; density functional theory; optical properties; charge transport
资金
- King Abdulaziz City for Science and Technology (KACST), Riyadh, Saudi Arabia
- [12-ADV2976-07-R]
A series of new donor-acceptor compounds (Comp1-4) derived from benzothiazole were synthesized and characterized to tune their multifunctional properties. The effects of electron-donating and electron-withdrawing groups on optoelectronic and charge transfer properties were studied, and the influence of solvent polarity on absorption spectra was investigated. Thin films of the compounds were prepared and evaluated for charge carrier mobility and other device parameters.
A series of new benzothiazole-derived donor-acceptor-based compounds (Comp1-4) were synthesized and characterized with the objective of tuning their multifunctional properties, i.e., charge transport, electronic, and optical. All the proposed structural formulations (Comp1-4) were commensurate using FTIR, H-1 NMR, C-13 NMR, ESI-mass, UV-vis, and elemental analysis techniques. The effects of the electron-donating group (-CH3) and electron-withdrawing group (-NO2) on the optoelectronic and charge transfer properties were studied. The substituent effect on absorption was calculated at the TD-B3LYP/6-31+G** level in the gas and solvent phases. The effect of solvent polarity on the absorption spectra using various polar and nonpolar solvents, i.e., ethanol, acetone, DMF, and DMSO was investigated. Light was shed on the charge transport in benzothiazole compounds by calculating electron affinity, ionization potential, and reorganization energies. Furthermore, the synthesized compounds were used to prepare thin films on the FTO substrate to evaluate the charge carrier mobility and other related device parameters with the help of I-V characteristic measurements.
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