Calculation of ionization potential of amorphous organic thin-films using solvation model and DFT

Density functional theory and polarizable continuum model are used to calculate ionization potential of thin-films of 12 organic molecules. Computed values are compared with experimental values obtained from ultraviolet photoemission spectroscopy. The excellent correlation shows that it is possible to determine the ionization potential of organic molecules in solid-state within ±0.15 eV of the experimental value. This method is useful for chemists in designing molecules for organic electronics.