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Computation 2017, 5(1), 5; doi:10.3390/computation5010005

First Principle Modelling of Materials and Processes in Dye-Sensitized Photoanodes for Solar Energy and Solar Fuels

Université de Lorraine & CNRS, SRSMC, TMS, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France
Academic Editor: Sergei Manzhos
Received: 3 November 2016 / Revised: 6 December 2016 / Accepted: 13 December 2016 / Published: 1 January 2017
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Abstract

In the context of solar energy exploitation, dye-sensitized solar cells and dye-sensitized photoelectrosynthetic cells offer the promise of low-cost sunlight conversion and storage, respectively. In this perspective we discuss the main successes and limitations of modern computational methodologies, ranging from hybrid and long-range corrected density functionals, GW approaches and multi-reference perturbation theories, in describing the electronic and optical properties of isolated components and complex interfaces relevant to these devices. While computational modelling has had a crucial role in the development of the dye-sensitized solar cells technology, the theoretical characterization of the interface structure and interfacial processes in water splitting devices is still at its infancy, especially concerning the electron and hole transfer phenomena. Quantitative analysis of interfacial charge separation and recombination reactions in multiple metal-oxide/dye/catalyst heterointerfaces, thus, undoubtedly represents the compelling challenge in the field of modern computational material science. View Full-Text
Keywords: DFT/TDDFT; excited states; NEVPT2; GW; dye-sensitized TiO2; photoanodes; water splitting; organic dyes; Ru(II) dyes; IrO2 DFT/TDDFT; excited states; NEVPT2; GW; dye-sensitized TiO2; photoanodes; water splitting; organic dyes; Ru(II) dyes; IrO2
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Pastore, M. First Principle Modelling of Materials and Processes in Dye-Sensitized Photoanodes for Solar Energy and Solar Fuels. Computation 2017, 5, 5.

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