Abstract
The electronic structures of copper phthalocyanine (CuPc) and fluorinated CuPc, FxCuPc (x = 4, 8, 12, and 16), have been investigated by density functional theory. The HOMO and LUMO energies systematically decrease with an increase in the number of fluorine atoms. The degree of the decrease depends on the position of the substitution of hydrogen with fluorine. The HOMO (LUMO) energies vary in the range of −5.33 to −6.82 eV (−3.12 to −4.65 eV). The UV–visible absorption spectra and photoelectron ionization energies of the deposited FxCuPc (x = 0, 8, and 16) thin films are compared with the calculation results. The calculated bandgap energies and HOMO levels are consistent with those obtained from the experimental results.
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