Organic Electronics ( IF 2.7 ) Pub Date : 2018-01-03 , DOI: 10.1016/j.orgel.2017.12.051 Huyen Thi Nguyen , Jyh-Chiang Jiang , Minh Tho Nguyen
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.
中文翻译:
某些基于甲硅烷基的二苯并噻吩-S,S-二氧化物半导体化合物的红色磷光的理论设计
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。