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

⿢DFT + van der Waals (vdW) study of donor/acceptor interface between C60 and ZnPc.⿢Similar adsorption properties of ZnPc/C60 interface by different vdW corrections.⿢Presence of adsorption induced dipole at C60/ZnPc interface is found.⿢Magnitude and direction of interface dipole depend on the interface charge transfer.⿢Charge transfer is the main mechanism of dipole formation at C60/ZnPc interface.