Indanone-Based Copper(II) Molecular Materials as Potential Semiconductors for Optoelectronic Devices

A series of copper(II) molecular materials derived from 2-benzylidene-1-indanones were synthesized in order to investigate the influence of their structure on their optical and semiconductor behavior. The molecular materials were structurally characterized by IR spectroscopy, mass spectrometry, and X-ray diffraction. Additionally, thin films of copper complexes were successfully deposited by thermal evaporation, and the optical and electrical features of films were examined using UV-vis spectroscopy and current-voltage measurements, respectively. Subsequently, the structures of copper(II) complexes were optimized by density functional theory (DFT), and the energy values of the single occupied molecular orbital (SOMO) and lowest unoccupied molecular orbital (LUMO) were calculated. According the DFT calculations, the copper complexes show fluxional isomerism. Theoretical bandgap values were found to be consistent with those experimentally obtained and showed to be closely related with the p-semiconductor behavior of copper complexes, which at the same time depends on the substituents in the structure.