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.
Highlights
Answering the request of globally-increasing energy consumption, while reducing the environmental impact, undoubtedly represents one of the most compelling societal and technological challenges [1,2,3]
We shell review recent activity in the computational modelling of dyes and dye-sensitized interfaces in dye-sensitized solar cells (DSCs) and dye-sensitized photoelectrosynthetic cells (DSPECs), discussing at the same time the successes and the still unsolved issues faced by modern quantum chemistry methodologies
Computational modelling of complex systems, such as dye-sensitized metal oxides surfaces, has seen a tremendous expansion in the last few years thanks to the excellent compromise between accuracy and computational cost reached by modern density functional theory (DFT) and TDDFT methodologies
Summary
Answering the request of globally-increasing energy consumption, while reducing the environmental impact, undoubtedly represents one of the most compelling societal and technological challenges [1,2,3]. The isolated components [59,96,97,98], as well as on the hybrid the catalysts, dyes, and semiconductors interfaces [74,99,100] relevant dye-sensitized devices.in In this perspective, we shelltoreview recent activity the computational modelling of dyes and has played a prominent role in the development of the technology, the understanding of the dye-sensitized interfaces in DSCs and DSPECs, discussing at the same time the successes and the still interfacial processes in DSPEC is still at its infancy, especially for what concerns the electron and unsolved issues faced by modern quantum chemistry methodologies. We shell review recent activity in the computational modelling of dyes and dye-sensitized interfaces in DSCs and DSPECs, discussing at the same time the successes and the still unsolved issues faced by modern quantum chemistry methodologies
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