FUERTES VALERIA CINTIA
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Título:
“Quantum dynamical study of coupled dye-TiO2 nanoparticle”
Autor/es:
FUERTES V.C.; NEGRE C.F.A.; OVIEDO M.B.; OLIVA F.Y.; SÁNCHEZ C.G.
Lugar:
Santo André, San Pablo.
Reunión:
Congreso; Congreso Internacional ICTP/TWAS Advanced School on Computational Materials Science for Energy and Environmental Applications.; 2011
Institución organizadora:
Advanced School on Computational Materials Science for Energy and Environmental Applications.
Resumen:

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 di
erent

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 di
erent

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 di
erent

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 di
erent

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.

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