Modeling Excited States and Alignment of Energy Levels in Dye-Sensitized Solar Cells: Successes, Failures, and Challenges

By Mariachiara Pastore, Simona Fantacci, F. De Angelis. 2013

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Theoretical and computational modeling is a powerful tool to investigate and characterize the structural, electronic, and optical properties of the main components of dye-sensitized solar cells (DSCs). In this article we focus on the description of the ground and excited state properties of both standalone and TiO2-adsorbed metallorganic and fully organic dyes, relevant to modeling the dye→semiconductor electron injection process, which is the primary charge generation step in DSCs. By reviewing previous data from our laboratory, integrated with new calculations, we wish to critically address the potential and limitations of current DFT and TDDFT computational methods to model DSCs. While ruthenium dyes are accurately described by standard DFT approaches, for highly conjugated organic dyes, characterized by strong charge transfer excited states, specifically tailored exchange-correlation functionals are needed. For ruthenium dye/semiconductor interfaces, a strategy is presented, which accurately describes...

Subfields: Materials Chemistry, Renewable Energy, Sustainability and the Environment

View Paper: https://www.semanticscholar.org/paper/0c67a8b1983a66af44a3cb01d7fc58c38ee805b4