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Solid state effects on exciton states and optical properties of PPV

Alice Ruini·Marilia J. Caldas·Giovanni Bussi·Elisa Molinari
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Abstract

We perform ab initio calculations of optical properties for a typical semiconductor conjugated polymer, poly-para-phenylenevinylene, in both isolated chain and crystalline packing. In order to obtain results for excitonic energies and real-space wavefunctions we explicitly include electron-hole interaction within the density-matrix formalism. We find that the details of crystalline arrangement crucially affect the optical properties, leading to a richer exciton structure and opening non-radiative decay channels. This has implications for the optical activity and optoelectronic applications of polymer films.

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Alice Ruini, Marilia J. Caldas, Giovanni Bussi, Elisa Molinari. 2002-03-22. Solid state effects on exciton states and optical properties of PPV. https://doi.org/10.1103/physrevlett.88.206403

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