Adsorption and electronic properties of Fullerene/Zn-Phthalocyanine (C60/ZnPc) interface with face-on orientation: A van der Waals corrected Density Functional Theory investigation

摘要

We have investigated the C60/ZnPc interfacial properties in face-on orientation by using van der Waals (vdW)-corrected density functional theory (DFT) techniques. These findings show that different vdW approaches qualitatively provide a similar description of ZnPc adsorption on C60. Adsorption of ZnPc on C60 leads to the formation of an interface dipole. The magnitudes of charge transfer and interface dipole are found to be sensitive to the vdW method employed. These results suggest that C60/ZnPc interface dipole originates mainly as a result of charge transfer instead of adsorption induced charge re-arrangement. (C) 2016 Elsevier B.V. All rights reserved.