title: Balanced carrier transports of electrons and holes in silole-based compounds--a theoretical study.
abstract: By employing a diabatic model and a first-principle direct method, we have investigated the carrier transport properties of the highly efficient organic light-emitting materials 1,1,2,3,4,5-hexaphenylsilole (HPS) and 1-methyl-1,2,3,4,5-pentaphenylsilole (MPPS). The electronic coupling constants and reorganization energies are calculated for a wide variety of nearest-neighbor charge transfer pathways. The theoretical calculations show that (i) the electron mobility is very close to that of the hole, which indicates a balanced carrier transport in these materials, and (ii) the carrier mobilities for MPPS are larger than those for HPS. These results help explain the underlying microscopic mechanism for the high electroluminescence efficiency.
authors.affiliation: Key Laboratory of Organic Solids, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, People's Republic of China.
authors.forename: Shiwei
authors.initials: S
authors.lastname: Yin
authors.forename: Yuanping
authors.initials: Y
authors.lastname: Yi
authors.forename: Qingxu
authors.initials: Q
authors.lastname: Li
authors.forename: Gui
authors.initials: G
authors.lastname: Yu
authors.forename: Yunqi
authors.initials: Y
authors.lastname: Liu
authors.forename: Zhigang
authors.initials: Z
authors.lastname: Shuai