Electronic structure of copper phthalocyanine monolayer: a first-principles study

Abstract The electronic structure of copper phthalocyanine (CuPc) monolayer was investigated by the first-principles all-electron full-potential linearized augmented plane wave (FLAPW) energy band method. The magnetic properties of the CuPc monolayer were investigated with spin-polarized calculation. It was found that the Cu atom has a magnetic moment of 0.56 μB, but it does not affect strongly the paramagnetic properties of the monolayer. The ground-state electronic structure of the CuPc monolayer found in spin-polarized calculation is indistinguishable from the paramagnetic case in the energy range from −10 to −1.5 eV and above 1.0 eV, with respect to the Fermi level (EF), but taking into account the magnetic properties of the open-shell Cu atom results with the splitting of bands near EF. The obtained total density of states and the calculated values of work function (4.66 eV) and ionization potential (5.23 eV) of the CuPc monolayer were found to be in a good agreement with the experimental data concerned CuPc thin films.