LAUSR

Abstract A series of molecular organic semiconductors constituting of two side groups R, R = silole or silole-benzene, attached symmetrically to a central dibenzothiophene-S,S-dioxide unit were theoretically designed as host materials in red phosphorescence. Their electronic and transport properties were determined using density functional theory methods. Structural modifications of the R groups and central units were performed with the aim of increasing both triplet energy and charge mobility. Calculated results suggested a few compounds to have sufficiently high triplet energies (>2.5 eV) to be used as host materials in PhOLED devices in combination with low-triplet-energy guest materials.