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CENTERS
Design of Organic Dyes and Organic/Polymer Semiconductors
Green energy represents a safe, pollution free and efficient way to meet our electricity demand. Dye-sensitized solar cells are accepted as an efficient convertor of solar energy in to electricity. The established dyes are coordination complexes of ruthenium. Newly designed organic dyes are possible replacements for the expensive and environmentally less attractive Ruthenium dyes. Many new organic dyes have been designed, synthesized and studied. These sensitizers consist of a number of different donor, acceptor, and linker (spacer) moieties.

Organic materials, small molecules, and polymers have attracted immense scientific and technological interest due to their promises in display, photovoltaic, light emitting devices, field-effect transistors, flexible electronic devices, molecular electronics, and sensor applications. A major advantage is the fact that these materials can be synthetically tailored, and the existence of a variety of design strategies to develop new materials for applications in organic field-effect transistor, organic photovoltaics, and organic light emitting devices. The charge carrier transport and photo-physical properties of organic molecules are criteria for the selection of suitable materials and device architecture. The performance of devices is limited by factors like molecular structure, synthetic routes, molecular weights, thin-film morphology, molecular packing, device architectures, electrical contacts, and physical processes at various interfaces. The predictability of the properties of organic semiconductors, and design rules for synthesizing new organic semiconductors are required to establish organic electronics as a mature technology. Thorough understanding of the structure-property-performance correlations for organic semiconductors is needed to devise rational design strategies and to predict the performance of new organic semiconductor materials and devices. Theoretical characterization of organic semiconductors using quantum mechanical and computational chemistry tools can inform and enrich our understanding of the charge transport and photo-physical properties of organic semiconductors. Its potential to realize high performing organic semiconductors for solar cell and thin film transistors has been successfully demonstrated. A combination of such theoretical studies with experimental work and heuristic materials informatics structure-property correlations is required for a breakthrough in the emerging multidisciplinary area of organic electronics.

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Computational Nanoscience

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