Control of the Conductance in Molecular Switch Junctions (TT 23.11)
D. Nozaki, C. Toher, F. Pump, and G. Cuniberti
DPG-Frühjahrstagung der Sektion Kondensierte Materie (SKM)
DPG Spring Meeting of the Section Condensed Matter (SKM)
2009.03.25; (HSZ 105) Dresden, Germany
We explore the usability of molecules with bistable characteristics as reversibly tunable molecular switches driven by external stimulation such as light  or current-pulse . We have modeled three molecular switch-junctions formed with silicon contacts and azobenzene derivatives which have bistable cis-and trans-conformations. Using the nonequilibrium Green?s function approach implemented with the density-functional-based tight-binding theory , we analyzed electron transmission, on/off ratios, potential energy surfaces along reaction coordinate from cis-to trans-conformation, and the stability of the molecular switches in ambient conditions along MD pathways. The numerical results have shown that transmission spectra in cis-conformations are more conductive than trans-ones inside of the bias window in three models. I-V characteristics also lead to the same trends. Additionally, the transmission along MD pathways have shown that the cis-conformations are always more conductive than trans-ones at room temperature. Therefore, the azobenzene derivative-based molecular switches can be expected to work as robust switching components.
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Prof. Dr. Gianaurelio Cuniberti
Institute for Materials Science
visitors and courier address:
01062 Dresden, Germany