POWRE: Understanding the Electronic and Optical Properties of Conducting Polymers through Quantum Monte Carlo Simulations

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This project investigates the electronic and optical properties of conducting polymers using quantum Monte Carlo simulation techniques. The large nonlinear optical response and ultrafast response at the sub-picosecond level make certain polymer structures excellent candidates for fast switching and memory devices. The approach is to study the influence of Coulomb interactions, quantum lattice fluctuations, and disorder on and localization properties. The results are expected to resolve discrepancies in the measured values of nonlinear optical susceptibility by various experimental groups, particularly the puzzling presence of a two photon peak in the susceptibility spectrum. In addition, polyaniline derivatives, which exhibit large conductivities comparable to the native form, despite the broken structural symmetry will be modeled. Simulations will be carried out as a function of the strength of Coulomb interaction, disorder, ionic mass and dopant concentration.%%% This is a research enhancement grant made under the Professional Opportunities for Women in Research and Education (POWRE) program. The research will contribute basic materials science knowledge relevant to the understanding and utilization of polymers in electronic/photonic applications. The interdisciplinary project involves collaborations among theory and experiment across physics and chemistry, and also places emphasis on the integration of research and education by incorporating graduate student participation into research related to classroom activities. The project is co-supported by the Division of Materials Research, and the MPS OMA(Office of Multidisciplinary Activities). ***