Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials

Abstract

Abstract In this study, density functional theory calculations were carried through on semiconductor species based on anthracene and tetracene. In particular, the effects of functionalization by electron with-drawing groups (F, Cl, NO2, CN, and N) on the electronic properties of anthracene and tetracene were studied. According to the calculations, functionalizingby F, Cl, NO2, and N increases the reorganization energies (λ+ and λ−)compared to those of CN-functionalized systems. On the other hand, the functionalization of anthracene and tetracene leads to an enhancement of the adiabatic electron affinities (EA) and the 1st ionization potential (IP) in addition to reducing the HOMO-LUMOenergy gap which implies that the resulting species will have lower kinetic stability and higher carrier mobility compared to unsubstituted anthracene and tetracene.