Quantum Dynamics of Light-Induced Charge Injection in a Model Dye- Nanoparticle Complex

CFA Negre and VC Fuertes and MB Oviedo and FY Oliva and CG Sanchez, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 14748-14753 (2012).

DOI: 10.1021/jp210248k

We present a detailed description of the direct charge injection mechanism in a coupled dye-TiO2 nanoparticle (NP) using a full quantum dynamical simulation framework. The method employed here is based on a time-dependent tight-binding model to describe the system under nonequilibrium conditions. By using this tool, we performed a simulation showing a full time-dependent picture of the photoabsorption process in type-II dye-sensitized solar cells (direct charge injection mechanism from the dye to the TiO2 NP). This task is accomplished by tuning the frequency of an applied sinusoidal time-dependent electric field with the frequency of the dye-TiO2 NP's main absorption peak. We find that during the field irradiation there is a net charge transfer from the dye to the NP superposed with a typical charge oscillation due to absorption of radiant energy.

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