Over the past two decades, research efforts towards organic electronics have flourished in hopes of reducing the manufacturing costs of current inorganic devices while also improving device flexibility. One such area that has been widely investigated is host material for organic light-emitting diodes (OLEDs). Host materials require good charge-transporting properties with wide-band gaps (≥ 2.80 eV) and a HOMO energy comparable or lower than that of the emitter material. However, among the multitude of systems that fit this criteria, the ability to pinpoint molecules with great potential plays a critical role in reducing time and cost in the synthetic efforts. To effectively guide the project, density functional theory (DFT)/time-dependent DFT (TD-DFT) computations were performed on various m-terphenyl (m-TP) and (E)-stilbene benzobisoxazole (BBO) cruciforms (Figure 1). Based on these calculations, these systems are expected to have band gaps surpassing 3.29 eV and maximum HOMO energies of -6.31 eV. Each cruciform is synthesized using a combination of Suzuki cross-coupling and condensation reactions. The electronic and optical properties of each cruciform including ground-state HOMO, LUMO, and band gap energies were evaluated and then compared to the theoretical findings and used to evaluate the computational methodology.

Synthesis of new host materials for organic light-emitting diodes guided by computational predictions

256th National Meeting (2018)

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