Effect of Electron−Electron Interactions on the Charge Carrier Transitions in<i>trans</i>-Polyacetylene

Ma, Haibo; Schollwöck, Ulrich

doi:10.1021/jp9098039

Cited by 13 publications

(9 citation statements)

References 46 publications

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“…In addition, it should be mentioned that electron–electron (e–e) interactions are important in the one-dimensional conjugated polymer chain. , Combining the one-dimensional tight-binding SSH model and the extended Hubbard model, we have investigated the effects of the e–e interactions on the dynamics of a charged polaron in a conjugated polymer chain, and shown that the dynamics of the polaron is intensively affected by both the on-site repulsions and the nearest-neighbor e–e interactions . Further improvement of the works, e–e interactions will therefore be important and certainly have an impact on dynamics of polarons in organic conjugated polymers with side radicals in our future researches.…”

Section: Results and Discussionmentioning

confidence: 99%

Dynamics of Polarons in Organic Conjugated Polymers with Side Radicals

et al. 2017

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Based on the one-dimensional tight-binding Su-Schrieffer-Heeger (SSH) model, and using the molecular dynamics method, we discuss the dynamics of electron and hole polarons propagating along a polymer chain, as a function of the distance between side radicals and the magnitude of the transfer integrals between the main chain and the side radicals. We first discuss the average velocities of electron and hole polarons as a function of the distance between side radicals. It is found that the average velocities of the electron polarons remain almost unchanged, while the average velocities of hole polarons decrease significantly when the radical distance is comparable to the polaron width. Second, we have found that the average velocities of electron polarons decrease with increasing transfer integral, but the average velocities of hole polarons increase. These results may provide a theoretical basis for understanding carriers transport properties in polymers chain with side radicals.

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Section: Results and Discussionmentioning

confidence: 99%

Dynamics of Polarons in Organic Conjugated Polymers with Side Radicals

et al. 2017

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“…It is worthy to mention that, although some relevant studies have reported results using U levels higher than 4.0 eV, 34,38 recently a considerable amount of studies has been performed considering moderated values of electron-electron interactions in a range of 0.5-3.0 eV. 3,5,[7][8][9]11,18,19,[39][40][41][42][43][44] In this context, Fig. 1 presents the schematic diagram of energy levels for a lattice containing a hole-polaron (positive carrier) and an electron-polaron (negative carrier).…”

Section: Resultsmentioning

confidence: 99%

Critical temperature and products of intrachain polaron recombination in conjugated polymers

Cunha

Ribeiro

Gargano

et al. 2014

Phys. Chem. Chem. Phys.

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The intrachain recombination dynamics between oppositely charged polarons is theoretically investigated through the use of a version of the Su-Schrieffer-Heeger (SSH) model modified to include an external electric field, an extended Hubbard model, Coulomb interactions, and temperature effects in the framework of a nonadiabatic evolution method. Our results indicate notable characteristics concerning the polaron recombination: (1) it is found that there exists a critical temperature regime, below which an exciton is formed directly and (2) a pristine lattice is the resulting product of the recombination process, if the temperature is higher than the critical value. Additionally, it is found that the critical electric field regime plays the role of drastically modifying the system dynamics. These facts suggest that thermal effects in the intrachain recombination of polarons are crucial for the understanding of electroluminescence in optoelectronic devices, such as Polymer Light Emitting Diodes.

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“…In order to better consider interaction between the quasi-particles we included electron-electron correlation through the extended Hubbard formalism with U = 1.0 eV and V = U/3, in accordance with values recently used in the literature. [33][34][35][36][37][38][39] We begin our discussion by presenting schematic diagrams of the energy levels for the different initial configurations considered in our work. In Fig.…”

Section: Resultsmentioning

confidence: 99%

Concentration effects on intrachain polaron recombination in conjugated polymers

Ribeiro

Cunha

Fonseca

et al. 2015

Phys. Chem. Chem. Phys.

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The influence of different charge carrier concentrations on the recombination dynamics between oppositely charged polarons is numerically investigated using a modified version of the Su-Schrieffer-Heeger (SSH) model that includes an external electric field and electron-electron interactions. Our findings show that the external electric field can play the role of avoiding the formation of excited states (polaron-exciton and neutral excitation) leading the system to a dimerized lattice. Interestingly, depending on a suitable balance between the polaron concentration and the electric field strength, the recombination mechanism can form stable polaron-excitons or neutral excitations. These results may provide guidance to improve the electroluminescence efficiency in Polymer Light Emitting Diodes.

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Effect of Electron−Electron Interactions on the Charge Carrier Transitions intrans-Polyacetylene

Cited by 13 publications

References 46 publications

Dynamics of Polarons in Organic Conjugated Polymers with Side Radicals

Dynamics of Polarons in Organic Conjugated Polymers with Side Radicals

Critical temperature and products of intrachain polaron recombination in conjugated polymers

Concentration effects on intrachain polaron recombination in conjugated polymers

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