NER: Modeling Quantum-coherent Electronic Excitations in Functionalized Semiconductor Nanostructures

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The objective of this research is the continued development of methods to describe quantum dynamics in extended semiconductor nanostructures, and the application of these methods to explore a variety of quantum dynamical phenomena associated with the behavior of electronic excitations in nanoscale structures. These objective includes exploring the feasibility of creating and manipulating coherent electronic excitations in disordered arrangements of organic molecules anchored to TiO2 nanostructures, with emphasis on studies of quantum entanglement, decoherence and schemes for conditional quantum dynamics. The approach is a combination of large-scale ab-initio molecular dynamics simulations with quantum dynamics simulations of electronic relaxation based on model Hamiltonians gained from a tight binding approach.The study of quantum dynamics in semiconductor nanostructures is important for a huge variety of systems and remains an open problem. The emphasis of the research program is on modeling quantum dynamics of electronic excitations in organic molecules functionalizing TiO2 nanostructures. However, the resulting theoretical advances will have a much wider applicability, including many other functionalized nanostructures with common electronic excitations. The implications of the proposed studies will likely extend beyond an understanding of the model systems investigated to problems that range from the design of efficient solar energy conversion cells to the problem of photocatalytic decomposition of pollutants (e.g., organic material) in soil with significant TiO2 content. In addition, the program will naturally broaden the participation of underrepresented minorities in the sciences and benefit the educational infrastructure at Yale by creating a multi-disciplinary frontier research opportunity for students from various academic departments.