Adsorption of perfluoropentacene on aluminum (1 0 0) surface: Structural and electronic properties from first principle study

The adsorption of organic molecules on the metal surfaces has received considerable attention due to their potential applications in molecular electronic devices. We have performed first principle density functional theory calculations based on the projected augmented wave (PAW) method to investigate the structural and electronic properties of perfluoropentacene/Al(1 0 0) interface. Perfluoropentacene (PFP) prefers to stay planar on Al(1 0 0) surface at bridge site, with 45° of rotation and vertical distance of 3.6 إ within LDA, 4.2 إ within GGA and 3.8 إ within DFT-D2 methods. Calculated results show that the adsorption of PFP molecule on Al(1 0 0) surface is physisorption. The change in work-function of the Al(1 0 0) surface upon the adsorption of PFP is calculated. Further, the electronic properties such as density of states (DOS), partial density of states (PDOS), Mulliken population analysis and Schottky barrier height (SBH) are studied for the stable adsorption geometry. This study shows that the charge is transferred from aluminum surface to PFP molecule and PFP/Al(1 0 0) interface is favorable for electron transport.