Dynamical evolution of polaron to bipolaron in conjugated polymers

Lima, Matheus P.; Silva, Geraldo Magela e

doi:10.1103/physrevb.74.224304

Cited by 60 publications

(67 citation statements)

References 21 publications

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“…[10][11][12][13] We notice that there are some debates on the accuracy of some of the parameters. For example, Ehrenfreund, et al…”

Section: Methodsmentioning

confidence: 99%

“…Fur the purpose of making contact to other theoretical studies on charge carrier transition problem [13,14], we choose the current parameter schemes. In order to prevent the contraction of the chain, which might result from our simplified lattice elastic energy form, we supplement a constraint of fixed total length of the chain.…”

Section: Methodsmentioning

confidence: 99%

“…Recently, dynamics of the transitions between the different charge carriers in various conjugated polymers have been theoretically simulated by Silva et al [13,14] It was suggested that in conjugated polymers without ground state energetical degeneracy the most energetically favorable transition is a direct single-polaron to bipolaron transition while in trans-PA the most energetically favorable transition is that to a pair of charged solitons.…”

Section: Introductionmentioning

confidence: 99%

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

Schollwöck

2010

J. Phys. Chem. A

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By employing a newly developed nonadiabatic dynamical simulation method, which is a combination of classical molecular dynamics (MD) and the adaptive time-dependent density matrix renormalization group (TDDMRG), we investigate the dynamics of charge carrier transitions in trans-polyacetylene (PA) with the inclusion of both electron-phonon and electron-electron interactions. The calculations are performed within a modified Su-Schrieffer-Heeger (SSH) model in which electron-electron interactions are taken into account via the combination with extended Hubbard model (EHM). We find that removing an electron from a trans-PA chain bearing a positively charged polaron leads to the formation of a pair of charged solitons. Furthermore, we study the effect of electron-electron interactions on such charge carrier transitions in trans-PA. Our results show that increasing the on-site Coulomb interaction U and the nearest-neighbor Coulomb repulsion V will not change the qualitative behavior of the transition from a polaron to a soliton pair in the evolution process but will quantitatively reduce the moving velocities of the both formed solitons significantly and change the conditions for the soliton collisions. * Electronic address: haibo.ma.cn@gmail.com † Electronic address: schollwoeck@lmu.de 2

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“…[10][11][12][13] We notice that there are some debates on the accuracy of some of the parameters. For example, Ehrenfreund, et al…”

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

Schollwöck

2010

J. Phys. Chem. A

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“…As a matter of fact, the bipolaron is trapped by the breather. [19] Fig. 2(a)) remains stable after the extra electron is adiabatically taken from the system, but the polaron on chain 2 ( Fig.…”

Section: Simulation Resultsmentioning

confidence: 99%

“…[19] The dynamics of the lattice part is made with the Euler-Lagrange equations and the Schrödinger π-electrons equation of motion is solved within the unrestricted time-dependent Hartree-Fock approximation. It should be pointed out that both equations depend explicitly on the occupation number of the oneparticle electronic states.…”

Section: Modelmentioning

confidence: 99%

Dynamics Simulation of Conducting Polymer Interchain Interaction Effects on Polaron Transition

Queiroz

Silva

2007

Computational Science – ICCS 2007

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Abstract. Effects of interchain interaction on the polaron-bipolaron transition on conjugated polymer are investigated. We use the Su-Schrieffer-Heeger model combined with the Pariser-Parr-Pople model modified to include interchain interaction, and an external electric field. We study the dynamics within the Time-Dependent Unrestricted HartreeFock approximation. We find that removing an electron from interacting conducting polymer chains bearing a single positively charged polaron leads to the direct transition of polaron to bipolaron state. The transition which is produced is single-polaron to bipolaron transition whose excitation spectrum explains the experimental data. We also find that depending on how fast the electron is removed, a structure that contains a bipolaron coupled to a breather is created.

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Structure and transition of charged excitons

George

X³

2009

Physica Status Solidi (b)

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In a polymer, a positive polaron p+ attracts a negative polaron p– to form an exciton, which is neutral and has spin s = 0 (singlet, emissive) or s = 1 (triplet, non‐emissive). However, in non‐degenerate polymers, bipolarons (B) which are doubly charged and spinless are also carriers, such that B2+ (B2–) attracts p– (p+) to form a new kind of exciton – the charged exciton. Since the charged exciton has spin s = 1/2, the triplet state does not appear and is emissive. The structure and transition probability of the charged exciton are presented in this paper. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Dynamical evolution of polaron to bipolaron in conjugated polymers

Cited by 60 publications

References 21 publications

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

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

Dynamics Simulation of Conducting Polymer Interchain Interaction Effects on Polaron Transition

Structure and transition of charged excitons

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