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Electronic Structure Modeling of Hybrid Organic-Inorganic Semiconductors (Hybrid Energy)
Start date: May 1, 2009, End date: Apr 30, 2011 PROJECT  FINISHED 

Materials science has traditionally been dominated by inorganic solid-state networks and organic molecular frameworks, but recent developments in their combination to produce hybrid inorganic-organic compounds offers new and exciting opportunities. We will employ electronic structure simulations to systematically explore and design improved hybrid semiconducting materials for energy related applications, with an emphasis on novel electronic and optical properties. This will involve the utilization of state-of-the-art modeling techniques. Through exploring the relationship between the microscopic chemical bonding and pertinent macroscopic chemical and physical properties, we will provide new knowledge on the best potential candidates for commercial applications and help direct the experimental search to new materials and systems with predetermined functionalities. This cross-cutting project will develop the research fellow to the level of an independent researcher at a world-leading level.

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