The design of push-pull substituted coronene molecules for optoelectronic applications

The optoelectronic and electronic properties of coronene ([6]circulene) and push-pull coronene molecules were predicted by using different computational chemistry programs. For this aim, the electron/hole reorganization energies, the adiabatic/vertical ionization potentials, the adiabatic/vertical electron affinities, the chemical hardness values, the frontier orbital shapes and energy levels of the coronene and its derivatives were obtained at B3LYP/6-31G(d) level. Then the energies of the studied molecules in S0, S1, and T1 states were calculated at PBE0/TZP level. From the obtained results, the emission values and TADF parameters of the investigated compounds were determined. Based on the theoretically obtained results, it was found that 6ethynyl-coronene and 12ethynyl-coronene molecules can be used as electron transfer materials and 6cyano-coronene and 12cyano-coronene compounds can be utilized as hole transfer materials. Additionally, it was noted that 6NO2-coronene and 12NH2-coronene derivatives can be good candidates for electron blocking materials, while 6NH2-coronene and 12NH2-coronene molecules can be utilized as hole blocking materials. Furthermore, it was emphasized that both 6NH2-coronene and 12NH2-coronene molecules can be good candidates as both electron injection and hole injection materials. Lastly, it was reported that 6ethynyl-coronene and 12cyano-coronene structures can be considered the most suitable candidates for near infrared organic emitting diodes.