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Electronic and Optical Properties of Dye-Sensitized TiO2 Interfaces

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First Principles Approaches to Spectroscopic Properties of Complex Materials

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 347))

Abstract

Dye-sensitized solar cells (DSCs) represent a promising approach to the direct conversion of sunlight to electrical energy at low cost and high efficiency. DSCs are based on a film of anatase TiO2 nanoparticles covered by adsorbed molecular dyes and immersed in a liquid redox electrolyte. Upon photoexcitation of the chemisorbed dye, electrons are injected into the TiO2 conduction band and can travel across the nanostructured film to reach the counter-electrode, while the oxidized dye is regenerated by the redox electrolyte. In this review we present a summary of recent computational studies of the electronic and optical properties of dye-sensitized TiO2 interfaces, with the aim of providing the basic understanding of the operation principles of DSCs and establishing the conceptual basis for their design and optimization.

We start with a discussion of isolated dyes in solution, focusing on the dye’s atomic structure, ground and excited state oxidation potentials, and optical absorption spectra. We examine both Ru(II)-polypyridyl complexes and organic “push-pull” dyes with a D-π-A structure, where the donor group (D) is an electron-rich unit, linked through a conjugated linker (π) to the electron-acceptor group (A). We show that a properly calibrated computational approach based on Density Functional Theory (DFT) combined with Time Dependent DFT (TD-DFT) can provide a good description of both the absorption spectra and ground and excited state oxidation potential values of the Ru(II) complexes. On the other hand, organic push-pull dyes are not well described by the standard DFT/TD-DFT approach. For these dyes, an excellent description of the electronic structure in gas phase can be obtained by the many body perturbation theory GW method, which has, however, a much higher computational cost.

We next consider interacting dye/semiconductor systems. Key properties are the dye adsorption structure onto the semiconductor, the nature and localization of the dye@semiconductor excited states, and the alignment of ground and excited state energy levels at the dye/semiconductor heterointerface. These properties, along with an estimate of the electronic coupling, constitute the fundamental parameters that determine the electron injection and dye regeneration processes. For metallorganic dyes, standard DFT/TDDFT methods are again found to reproduce accurately most of the relevant electronic and optical properties. For highly conjugated organic dyes, characterized by a high degree of charge transfer excited states, instead, the problems associated to the charge-transfer nature of their excited states extend to their interaction with TiO2 and translate into an erroneous description of the relative energetics of dye/semiconductor excited states. A full description of push-pull organic dyes/semiconductor excited states, which is essential for modeling the key process of electron injection in DSCs, still represents a challenge which should be addressed by next generation DFT or post-DFT methods.

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Acknowledgments

We thank FP7-NMP-2009 project 246124 “SANS” and FP7-ENERGY-2010 project 261920 “ESCORT” for financial support.

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Authors and Affiliations

  1. Computational Laboratory for Hybrid Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, 06123, Perugia, Italy

    Mariachiara Pastore, Simona Fantacci & Filippo De Angelis

  2. Department of Chemistry, Princeton University, Princeton, NJ, 08544, USA

    Annabella Selloni

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  1. Mariachiara Pastore
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  2. Annabella Selloni
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  3. Simona Fantacci
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  4. Filippo De Angelis
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Correspondence to Mariachiara Pastore .

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  1. Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via Cozzi 55 20125, Milano, Italy

    Cristiana Di Valentin

  2. UMR5306 Université Lyon 1-CNRS Université Lyon, Institut Lumière Matière and ETSF, Villeurbanne, France

    Silvana Botti

  3. Éole polytechnique fédérale de Lausanne, Institute of Materials, Lausanne, Switzerland

    Matteo Cococcioni

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Pastore, M., Selloni, A., Fantacci, S., De Angelis, F. (2014). Electronic and Optical Properties of Dye-Sensitized TiO2 Interfaces. In: Di Valentin, C., Botti, S., Cococcioni, M. (eds) First Principles Approaches to Spectroscopic Properties of Complex Materials. Topics in Current Chemistry, vol 347. Springer, Berlin, Heidelberg. https://doi.org/10.1007/128_2013_507

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