Yin Shiwei, Yi Yuanping, Li Qingxu, Yu Gui, Liu Yunqi, Shuai Zhigang
Key Laboratory of Organic Solids, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, People's Republic of China.
J Phys Chem A. 2006 Jun 8;110(22):7138-43. doi: 10.1021/jp057291o.
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.
通过采用非绝热模型和第一性原理直接方法，我们研究了高效有机发光材料1,1,2,3,4,5-六苯基硅杂环戊二烯（HPS）和1-甲基-1,2,3,4,5-五苯基硅杂环戊二烯（MPPS）的载流子传输特性。针对各种最近邻电荷转移途径计算了电子耦合常数和重组能。理论计算表明：（i）电子迁移率与空穴迁移率非常接近，这表明这些材料中的载流子传输是平衡的；（ii）MPPS的载流子迁移率大于HPS的载流子迁移率。这些结果有助于解释高电致发光效率的潜在微观机制。
