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Energy transport in conjugated polymers: electronic structure and kinetic Monte Carlo simulations

Conjugated polymers are materials that have attracted much attention from the research community because of their charge and energy transport properties. In this sense, it is necessary to understand the mechanism behind exciton transfer in this particular class of systems. However, direct application of procedures done for different organic compounds is not straightforward for long polymeric chains, because such procedures would be computationally impracticable. In that matter, alternative treatments are required. In this work, we perform spectrum simulations for poly-thiophene (PTH) and poly(p-phenylene vinylene) (PPV) chains by analyzing the evolution of electronic properties with oligomer sizes and its effects on exciton diffusion. Furthermore, employing a kinetic Monte Carlo model, we also investigate the efficiency of intrachain exciton diffusion. Our results show a reliable description of the optical properties for long polymeric chains, and a comparison is made between the different approaches in describing the optical properties of such polymers. This study may be useful in the development of more sophisticated optoelectronic devices that use conjugated polymers as its active materials.