Abstract
The conceptual understanding of charge transport in conducting polymers is still ambiguous due to a wide range of paracrystallinity (disorder). Here, we advance this understanding by presenting the relationship between transport, electronic density of states and scattering parameter in conducting polymers. We show that the tail of the density of states possesses a Gaussian form confirmed by two-dimensional tight-binding model supported by Density Functional Theory and Molecular Dynamics simulations. Furthermore, by using the Boltzmann Transport Equation, we find that transport can be understood by the scattering parameter and the effective density of states. Our model aligns well with the experimental transport properties of a variety of conducting polymers; the scattering parameter affects electrical conductivity, carrier mobility, and Seebeck coefficient, while the effective density of states only affects the electrical conductivity. We hope our results advance the fundamental understanding of charge transport in conducting polymers to further enhance their performance in electronic applications.
Highlights
The conceptual understanding of charge transport in conducting polymers is still ambiguous due to a wide range of paracrystallinity
There have been some efforts to establish a charge transport model based on Gaussian DOS5, energy-dependent scattering of the charge carriers was ignored, which is crucial in determining transport, especially in highly doped polymers that are useful for real-world applications
P3HT, intensive density functional theory (DFT) calculations are performed on a perfect crystal (g = 0%) (Fig. 1a, Supplementary Fig. 1); DFT
Summary
The conceptual understanding of charge transport in conducting polymers is still ambiguous due to a wide range of paracrystallinity (disorder) We advance this understanding by presenting the relationship between transport, electronic density of states and scattering parameter in conducting polymers. The diverse morphologies obtained from different processing methods obfuscate the fundamental understanding of charge transport in conducting polymers These morphologies alter the degree of energetic disorder in the electronic structure significantly[1,2]. A general relationship between charge transport and paracrystallinity in conducting polymers is known[1], showing that higher g induces more states in a material’s electronic band gap, which limits charge transport in conducting polymers[2] Those electronic states were shown to distribute in a Gaussian shape in energy space[3,4], where its width (w) is defined as energetic disorder. Polaronic effect due to doping in organic semiconductors could alter the energetic disorder; it can be negligible in intrinsically highly disordered polymers[10]
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