Abstract
We designed six 4,6-di(pentacenothiophene-2-yl)pyrimidine molecules with excellent charge transport properties. The optimization of ground-state geometries with B3LYP/6-31G** level is adopted with the help of first-principle investigations. The bridge elongation strategy was employed to strengthen intra-molecular charge transfer. The time-dependent density functional theory (TDDFT) was employed for the measurement of absorption spectra (lambda abs). The lambda abs, energy gaps (E-gaps), frontier molecular orbitals (FMOs) energies, electron injection, ionization energy (IE), electron affinity (EA) along with reorganization energy (lambda) values were computed. The substitution of long-chain polyacene cores as well as thiophene enhanced the EA, reduces hole/electron lambda along with their IE. The lambda(h), and lambda(e), were compared with hole and electron transfer within mostly used compounds, like pentacene and tris(8-hydroxyquinolinato)aluminum (mer-Alq3), respectively. It is anticipated that novel designed compounds may be better to be used for hole transfer (as pentacene) and electron transfer (asmer-Alq3) compounds. These derivatives would act as productive materials that can be employed asp-andn-type semiconductors. The elongation of oligothiophene and acene cores act as excellent hole transfer materials that may be better than frequently used p-type reference compounds. These designed derivative also showed lowervalues exhibited that these may be best/comparable with commonly usedn-typemer-Alq3.