Proceedings of 6th International Conference on Hybrid and Organic Photovoltaics (HOPV14)
Publication date: 1st March 2014
Quantum chemical methods have been successfully used to investigate TiO2 nanoparticles and interactions on their surfaces. First principal modeling of nanosized TiO2 cluster models provides detailed description of the structural and electronic properties, including emerging bulk-behavior, and a realistic description of various defects sides. Reliable TiO2 models can be used to study various processes, for example hole and electron transfer, or dye sensitization of TiO2 nanoparticles, which understanding is crucial for functionalization of many photoelectrochemical and photocatalytic applications.
Here, we present the modeling procedure used to represent three polymorphic forms of TiO2: anatase, rutile, and brookite with density function theory cluster calculations. TiO2 cluster models have been subject in further investigations, which include surface selectivity to TiO2 clusters aggregation, an influence of water saturation on the nanoparticle electronic structure, the interface between the semiconductor surface and a dye molecule, as well as nature of hole and excess electron states in nano-TiO2.
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International Conference on Hybrid and Organic Photovoltaics
International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
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