Theoretical study on the electronic structures and optical properties of oxadisilole-substituted acenes

The electronic structures and optical properties of 12 oxadiasilole-substituted acenes were studied using the density functional theory. The calculated maximal absorption and emission wavelengths of oxadisilole-substituted anthracenes are in good agreement with the experimental results. We further designed oxadiasilole-substituted tetracenes and pentacenes. The HOMO energy level increases with the increasing of benzene ring, however the LUMO energy level decreases with the increasing of oxadisilole ring. The transfer integrals and reorganization energies for hole and electron were similar. As a result, these systems can be used as potentially efficient and balanced carrier transport materials.