Time-Resolved Structural Dynamics of Organic Mixed Ionic Electronic Conductors
Bryan D. PaulsenRuiheng WuChristopher J. TakacsHans‐Georg SteinrückJoseph StrzalkaQingteng ZhangMichael F. ToneyJonathan Rivnay
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Abstract:
The structure and packing of organic mixed ionic-electronic conductors have an outsized effect on transport properties. In operating devices this structure is not fixed but is responsive to changes in electrochemical potential, ion intercalation, and solvent swelling. Towards this end, the dynamic structure of a model organic mixed conductor is characterized using multimodal time-resolved operando techniques. Time-resolved operando X-ray scattering reveals asymmetric rates of structural change during doping and dedoping that do not directly depend on potential or charging dynamics. Time-resolved spectroscopy establishes a link between structural transients and the complex dynamics of electronic charge carrier subpopulations, in particular the polaron-bipolaron equilibrium. These findings provide insight into the factors limiting the response time of organic mixed conductor based devices, and present the first real-time observation of the structural changes during doping and dedoping of a conjugated polymer system via X-ray scattering.Keywords:
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Abstract In conducting polymers, a polaron carries charge with spin and a bipolaron carries charge without spin. Hence, the polaron is a spin carrier but the bipolaron is not. Through a dynamical simulation, our study of photoinduced phenomena shows that, by absorbing a photon, a bipolaron is split into two polarons. This photoinduced splitting converts a charge carrier (bipolaron) into two spin carriers (polarons). (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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An energetic study of the excitation spectrum in doped polythiophene is presented within the framework of the H\"uckel approximation. The calculations show that localized states like polarons and bipolarons are produced by doping, the formation of doubly charged bipolarons being energetically more favorable than the formation of two polarons charged singly. It is then shown from the analysis of available magnetic and optical data that the bipolarons are the dominant charge states while the features due to the polarons appear under certain circumstances at low doping levels.
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We have proposed a simple Hamiltonian for poly(p-phenylene) in the framework of SSH tight binding model. The calculations presented to the ground state, polaron and bipolaron show that the formation of doubly charged bipolaron is energetically more favorable than the-formation of two polarons with single, charge. Because the period of the chain is 4a, the CB and VB band will split in two, and when there is a polaron (or bipolaron) in the chain, shallow energe levels will emerge near each band edge besides the polaron (or bipolaron) energe levels, all the corresponding electronic states are localized.
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The results of Austin Model 1 (AM1) geometry optimization calculations are presented to determine the neutral and charged geometry properties of oligopyrrole. Comparing with the neutral states, the changes of the bond lengths of the charged states are very evident. The single oxidized state is corresponding to a polaron and the doubly oxidized state to a bipolaron. But in the case of the lengths n≥4m (m = 4) , the doubly oxidized state is corresponding to two separate polarons. It was found that a transition between bipolarons and polarons would be possible by adjusting the lengths of the chains. The investigation is helpful to understand spin-polarized transport in organic semiconductor materials.
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By using the tight-binding semi-empirical calculation method,the paper investigates the re-exciting process of a polaron and a bipolaron in conjugated polymers and studies the physical properties of the re-exciting states.In the first case,the process will occur that polaron changes into bipolaron and exciton In the second case,the process will take place that bipolaron changes into polaron,bipolaron and biexciton.It is found that carriers(e.g.polarons,bipolarons) in conducting polymers could transform one another by photo-exciting,especially,the spin-charge relation can be changed after photo-exciting.
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A tight-binding model for conducting polymer poly(phenylene vinylene) (PPV) has been suggested in the framework of one-dimensional chains. The calculations showed that this model is effective to describe the ground state, polaron and bipolaron excitations in PPV. The stability of polarons and bipolarons was discussed by considering the effect of the dimensions, e-ph and e-e interactions.
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On the basis of the modified Lang-Firsov-transformed Holstein-Hubbard model, effective polaron and bipolaron models are derived within the unified framework of Schrieffer-Wolff-type transformations in the strong correlation limit. The resulting polaronic t-J and bipolaronic local pairing models obtained for large positive and negative on-site interactions, respectively, exhibit different renormalizations of the hopping and interaction terms in the moderately heavy and light polaron and bipolaron cases.
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