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Hybrid organic photovoltaics from a time-dependent density functional perspective

Autor Rubio, Angel
Fecha de publicación 2012
Citación CECAM Conference (2012)
ResumenIn this talk we will review the recent advances within density-functional based schemes to describe spectroscopic properties of those complex systems. Special emphasis will be made in modeling new materials and simulate new time and spatially resolved spectroscopies. We will address both linear and non-linear response regimes to study the optical absorption and luminescence properties withing a TDDFT framework [1,2]. In the context of the present workshop, the efficient conversion of light into electricity or chemical fuels is a fundamental challenge for sustainable development. In artificial photosynthetic and photovoltaic devices this conversion is generally thought to happen on the femtosecond time scale and to involve an incoherent electron transfer process. In some natural biological systems, however, there is now growing evidence that the coherent motion of electronic wavepackets is an essential primary step, raising questions about the role of quantum coherence in artificial devices. We will illustrate this concepts by doing extensive simulations of the dynamics of a photoexcited supramolecular carotene-porphyrin-fullerene triad, which is a prototypical artificial reaction center, by means of high time-resolution femtosecond spectroscopy and first-principles quantum-dynamical simulations [3]. We look at the primary charge transfer process in this supramolecular triad and provide compelling evidence that the driving mechanism of the photoinduced current generation cycle is a correlated wavelike motion of electrons and nuclei on the timescale of few tens of femtoseconds. We highlight the fundamental role of the interface between chromophore and charge acceptor in triggering the coherent wavelike electron-hole splitting. Pros and cons of present functionals will be highlighted and provide insight in how to overcome those limitations by merging concepts from many-body perturbation theory and time-dependent density functional theory.
Descripción Trabajo presentado a CECAM Conference: "Energy from the Sun: Computational Chemists and Physicists Take up the Challenge" celebrada en Cagliari (Italia) del 10 al 12 de Septiemnbre de 2012.
URI http://hdl.handle.net/10261/103171
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