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Silole-Based Conjugated Compounds for Optoelectronic Applications.

Siloles, or silacyclopentadienes, have recently attracted much interest in part due to their special low-lying lowest unoccupied molecular orbital (LUMO) levels. With high electron acceptability, fast electron mobility and high stability in air, siloles have emerged as promising electron transport materials (ETM) and potential building blocks for conjugated polymers in electroluminescent (EL) devices such as OLEDs, solar cells, etc. Furthermore, siloles can also be used as light emitting materials with high brightness and external quantum yield. Another important advantage of using siloles as emitters is that a phenomenon called aggregation induced emission is observed for silole materials in which the EL performance of silole-based devices dramatically increase going from solution to aggregated form. Nevertheless, siloles have not widely been applied yet, due to a lack of optimal derivatives. In this context, we propose to design using quantum chemical computations some siloles that are expected to be efficient materials as electron transport and light emission. The possibility of using silole-based conjugated compounds as ligands for the phosphorescent metal complexes will also be explored.

Date:1 Jan 2016  →  31 Dec 2016
Keywords:Siloles, OLED, electroluminescence, silole-based organic compounds, density functional theory, phosphorescence, metal complexes, fluorescence
Disciplines:Theoretical and computational chemistry, Other chemical sciences