Development of Novel Silole-based Acceptor toward Organic Photovoltaic Cells

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The rarity of high-performance n-type organic semiconductors still remains major issue in the research field of organic electronics. In this work, we performed theoretical study on the electronic properties of cyclic tri- and tetrathienylene and their Si-bridged derivatives to explore new molecular framework of n-type organic semiconductors. Theoretical quantum calculations revealed that the LUMO levels of Si-bridged cyclic tri- and tetrathienylenes are both lower than those of the corresponding not-bridged compounds, respectively. Moreover, the reorganization energies for electron-transfer processes of between neutral and radical anion state of Si-bridged compounds, which are important factors affecting efficiency of the process in a hopping mechanism, were estimated to be 0.334 and 0.232 eV, respectively. These features may be advantageous for electron transfer from radical anions to the corresponding neutral species in the solid states.