Excited State Electronic Structure and Dynamics in Branched Conjugated Molecules Using Exciton Scattering Approach

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Vladimir Chernyak of Wayne State University is supported by an award from the Chemical Theory, Models and Computational Methods program for research to develop efficient quasiparticle methods for excited states electronic structure in conjugated molecules, with the special focus on the coupling between electronic and vibrational motions. The main goal will be achieved by: (i) introducing reduced tight-binding (lattice) models, where excitons for ideal geometries are represented by the states of a quantum particle that resides on an effective irregular lattice, (ii) accounting for geometry distortions via the dependence of the tight-binding parameters on molecular geometry. The proposed research will improve the microscopic insights into photoinduced dynamics and develop efficient models of the energy transfer processes in branched conjugated structures, including those related to solar energy conversion in organic and hybrid photovoltaic materials.Organic conjugated photovoltaic materials as well as organic-inorganic hybrid composites form a promising new direction towards development of cost-effective solar cells. The proposed exciton scattering can be used as basis for a modeling tool for efficient design of organic-based low-cost materials with prominent photophysical and transport properties. This will benefit society at large by contributing to modern technologies including solar energy conversion, organic light-emitting diodes, imaging devices, and chemical and biological sensors. The quasiparticle insight is likely to lead to new developments in statistical inference, algorithms, quantum/stochastic dynamics in networks, including a very important application to the design of smart power grids. Chernyak is collaborating with the Department of Mathematics at WSU to expose math graduate students to research in physical chemistry, and with LANL to increase the impact of the NSF-funded research on nanotechnological developments, as well as to provide students with a first-hand and broad picture of the nanotechnological needs in terms of fundamental research.