Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 110, Issue 22, Pages 7138-7143Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp057291o
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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.
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