Electronic Structure and Charge-Transport Properties of N,N′-Bis(cyclohexyl)naphthalene Diimide

The charge-transport properties of N,N'-bis(cyclohexyl)naphthalene diimide (NDI-CHEX) crystals are explored via quantum chemical calculations. Electronic coupling elements in different dimer configurations taken from the crystal are calculated by use of density functional theory. Electron transport bandwidths are derived from one-dimensional molecular stacks along key crystallographic directions. The results indicate that charge transport is confined to (001) planes, which are also the preferred thin-film deposition planes. The calculations also reveal that the most preferred pathway for electron transport is the family of < 110 > directions.