Role of Molecular Orbital Energy Levels in OLED Performance

Abundant molecules enable countless combinations of device architecture that might achieve the desirable high efficiency from organic light-emitting diodes (OLEDs). Due to the relatively high cost of OLED materials and facilities, simulation approaches have become a must in further advancing the field faster and saver. We have demonstrated here the use of state-of-art simulation approaches to investigate the effect of molecular orbital energy levels on the recombination of excitons in OLED devices. The devices studied are composed of 1,1-bis[(di-4-tolylamino)phenyl]cyclohexane (TAPC) as hole transporting material (HTM), 4,4'-Bis(9-carbazolyl)-1,1'-biphenyl (CBP) as host, 2,2',2"-(1,3,5-benzinetriyl)-tris(1-phenyl-1-H-benzimidazole) (TPBi) or bathophenanthroline (Bphen) as electron transporting materials. The outcomes reveal that exciton recombination highly sensitive to the energy-level alignment, injection barriers, and charge mobilities. A low energy-barrier (<0.4 eV) between the layers is the key to yield high recombination. The lowest unoccupied molecular orbital (LUMO) levels of the organic layers have played a more pivotal role in governing the recombination dynamics than the highest occupied molecular orbital (HOMO) level do. Furthermore, the Bphen based device shows high exciton recombination across the emissive layer, which is >10⁶ times greater than that in the TPBi based device. The high carrier mobility of Bphen whose electron mobility is 5.2 × 10^-4 cm² V^-1 s^-1 may lead to low charge accumulation and hence high exciton dynamics. The current study has successfully projected an in-depth analysis on the suitable energy-level alignments, which would further help to streamline future endeavours in developing efficient organic compounds and designing devices with superior performance.