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.

从理论上设计了一系列由两个侧基R，R =硅烷基或硅烷基苯组成的分子有机半导体，它们对称地连接在中心二苯并噻吩-S，S-二氧化物单元上，作为红色磷光的主体材料。使用密度泛函理论方法确定了它们的电子和传输性质。为了增加三重态能量和电荷迁移率，对R基团和中央单元进行了结构修饰。计算结果表明，一些化合物具有足够高的三重态能量（> 2.5 eV），可与低三重态能量客体材料结合用作PhOLED器件的主体材料。