Functional corannulene: diverse structures, enhanced charge transport, and tunable optoelectronic properties.

摘要: Chemical functionalization of various hydrocarbons, such as coronene, corannulene, and so forth, shows good promise in electronics applications because their tunable optoelectronic properties. By using quantum chemical calculations, we have investigated the changes corannulene buckybowl structure, which greatly affect its electronic optical properties when functionalized with different electron-withdrawing imide groups. We find that nature position functional groups strongly regulate stacking geometry, π-stacking interactions, structure. Herein, a range structure–property relationships imide-functionalized corannulenes are explored rationalized detail. In terms carrier mobility, affects reorganization energy while enhanced improves hopping integrals, favoring mobility crystals pentafluorophenylcorannulene-5-monoimide. The study host emerging enhancements charge-transport characteristics may possible semiconductor applications.