“Quantum dynamical study of coupled dye-TiO2 nanoparticle”

FUERTES V.C.; NEGRE C.F.A.; OVIEDO M.B.; OLIVA F.Y.; SÁNCHEZ C.G.

Santo André, San Pablo.

Congreso; Congreso Internacional ICTP/TWAS Advanced School on Computational Materials Science for Energy and Environmental Applications.; 2011

Advanced School on Computational Materials Science for Energy and Environmental Applications.

Here we present a detailed description of the direct charge injection mechanism in a coupled dye-TiO2 nanoparticle (NP) using a full quantum dynamical framework. The method employed is based on a time dependent tight binding model for describing the system in a non-equilibrium condition [1]. By using this tools, we show calculated band structure an absorption spectra in order to identify the electronic levels ivolved in the electron injection [2]. By tunning the frequency of a sinusoidal time dependent electric eld with the frequency of the dye-TiO2 NP main absorption peak, we can describe the direct charge injection mechanism from the dye to the TiO2 NP. We nd that, during the eld irradiation there is a net charge transfer from the dye to the NP mounted on a typical charge oscillation due to absorption of radiant energy. Finally, two dyes with dierent transition dipole moment are compared.2 nanoparticle (NP) using a full quantum dynamical framework. The method employed is based on a time dependent tight binding model for describing the system in a non-equilibrium condition [1]. By using this tools, we show calculated band structure an absorption spectra in order to identify the electronic levels ivolved in the electron injection [2]. By tunning the frequency of a sinusoidal time dependent electric eld with the frequency of the dye-TiO2 NP main absorption peak, we can describe the direct charge injection mechanism from the dye to the TiO2 NP. We nd that, during the eld irradiation there is a net charge transfer from the dye to the NP mounted on a typical charge oscillation due to absorption of radiant energy. Finally, two dyes with dierent transition dipole moment are compared.2 NP main absorption peak, we can describe the direct charge injection mechanism from the dye to the TiO2 NP. We nd that, during the eld irradiation there is a net charge transfer from the dye to the NP mounted on a typical charge oscillation due to absorption of radiant energy. Finally, two dyes with dierent transition dipole moment are compared.2 NP. We nd that, during the eld irradiation there is a net charge transfer from the dye to the NP mounted on a typical charge oscillation due to absorption of radiant energy. Finally, two dyes with dierent transition dipole moment are compared. References [1] M. B. Oviedo, C. F. A. Negre, and C. G. Sanchez, PCCP 25, 6706 (2010) [2] V. C. Fuertes, C. F. A. Negre, F. Oliva, and Sanchez, in preparation.25, 6706 (2010) [2] V. C. Fuertes, C. F. A. Negre, F. Oliva, and Sanchez, in preparation.