Tight-Binding Quantum Chemical Molecular Dynamics Study on Interfacial Electron Transfer in Dye-Sensitized Anatase (001) Surface

概要

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Titanium dioxide surfaces have attracted considerable interest in recent year due to their fundamental properties and wide area of technological application, such as solar cell. The stoichiometric O-bridge termination of anatase (001) is the most reactive among anatase index surfaces. The interfacial electron transfer in dye-sensitized anatase (001) plays a principal role in variety of photoinduced reactions. However, the fundamental step involves the surface effect on the electron transfer from an adsorbate molecule into the most reactive anatase (001) host substrate is still poorly understood even a lot of research efforts reported in recent years. In the present study, a theoretical approach was employed to explore the surface effect on the electronic and electrical properties of anatase (001) surface.
社団法人電子情報通信学会の論文
2007-09-27