Bipolar tetraphenylsilane-based host molecules for blue phosphorescence

A class of bipolar host molecules with the linkage of hole-transporting groups (diphenylamine and N-phenyl-carbazole) and electron-transporting units (pyridine and carboline) to tetraphenylsilane (TPSi) core were designed for blue phosphorescence by means of quantum-chemical calculations. The geometrical and electronic structures, triplet energies, and charge injection and transport properties of the designed host molecules were analyzed in details. The calculated results indicate that the designed molecules possess the triplet energies larger than 2.80 eV and might be the potential host materials for blue phosphorescence. The positions of N atom in pyridine and carboline have significant effects on molecular geometry, dipole moment, LUMO level, triplet energy, and electron reorganization energy. This work provides an in-depth understanding of the structure -property relationship of the TPSi-based host molecules, and offers the guideline for the screening of the effi-cient bipolar host materials for blue phosphorescence.

Automated summary

A class of bipolar host molecules with hole-transporting and electron-transporting groups connected to a TPSi core were designed and analyzed for blue phosphorescence. The calculated results showed that these designed molecules have potential as host materials for blue phosphorescence. The position of the N atom in pyridine and carboline plays a significant role in the molecular properties. This study provides insights into the structure-property relationship of TPSi-based host molecules and offers guidance for efficient bipolar host materials for blue phosphorescence.