Dye-sensitized solar cells (DSCs) represent a particularly promising approach to the direct conversion of light into electrical energy at low cost and with high efficiency. In these devices, a dye sensitizer absorbs the solar radiation and transfers the photo-excited electron to a wide band-gap semiconductor electrode consisting of a mesoporous oxide layer composed of nanometer-sized particles, while the concomitant hole is transferred to the redox electrolyte or to a solid state hole conductor. For wide uptake of DSCs, higher photovoltaic conversion efficiencies and a deeper understanding of the device functioning need to be achieved.Molecular engineering, together with advanced quantum mechanical and multi-scale simulations, can provide complementary information to experimental techniques and have effectively allowed considerable progress in the DSCs field.Computational modeling of DSCs is highly challenging. In this respect, the ultimate goal is the simulation of the combined dye/semiconductor/electrolyte heterointerfaces, investigating the dye adsorption mode onto the semiconductor, the energy levels alignment and electronic coupling, the nature and localization of the excited states at the dye/semiconductor/electrolyte interface, thus effectively relating atomistic details to device efficiency parameters.We present selected computational modeling applications of materials and processes key to DSCs operational mechanism. The results are discussed in relation to the computational design of new and more efficient materials for improved photovoltaic efficiency. Figure 1. <img src='https://acs-archive-assets2.s3.amazonaws.com/239nm/uploads/16392_picture_poster.jpg' alt='' />

Modeling dye-sensitized solar cells from first principles: Understanding the mechanism, improving the efficiency

243rd National Meeting (2012)

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