Transition fields in organic materials: from percolation to inverted Marcus regime. A consistent Monte Carlo simulation in disordered PPV

The Journal of Chemical Physics
Riccardo VolpiMathieu Linares

Abstract

In this article, we analyze the electric field dependence of the hole mobility in disordered poly(p-phenylene vinylene). The charge carrier mobility is obtained from Monte Carlo simulations. Depending on the field strength three regions can be identified: the percolation region, the correlation region, and the inverted region. Each region is characterized by a different conduction mechanism and thus a different functional dependence of the mobility on the electric field. Earlier studies have highlighted that Poole-Frenkel law, which appears in the correlation region, is based on the type of correlation caused by randomly distributed electric dipoles. This behavior is thus observed in a limited range of field strengths, and by studying a broader range of electric fields, a more fundamental understanding of the transport mechanism is obtained. We identify the electric fields determining the transitions between the different conduction mechanisms in the material and we explain their physical origin. In principle, this allows us to characterize the mobility field dependence for any organic material. Additionally, we study the charge carrier trapping mechanisms due to diagonal and off-diagonal disorder, respectively.

References

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Citations

Jan 20, 2016·Journal of Chemical Theory and Computation·Riccardo VolpiMathieu Linares
Aug 27, 2016·ACS Applied Materials & Interfaces·Riccardo VolpiMathieu Linares
Mar 21, 2017·Journal of Computational Chemistry·Riccardo Volpi, Mathieu Linares
Oct 11, 2017·The Journal of Chemical Physics·Sai Manoj GaliLuca Muccioli

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