Dynamics of Polarons in Organic Conjugated Polymers with Side Radicals

Abstract

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.

Self-trapped quantum walks

“…restricted to some configurations of quantum gates. This behavior is consistent with the dispersive character associated with the distribution of quantum gates on the lattice [44], since the emergence and dynamics of soliton-like structures are associated to balancing between nonlinearity and linear correlation (dispersion,diffraction, diffusion) effects [1,[3][4][5][7][8][9][10][11][12][13][14][15][16][17][18][19][20]. In order to provide a broader and accurate description, we explore the asymptotic regime of IPR(t) and SP(t) for distinct θ settings.…”

“…Among the most interesting subjects related to nonlinearity are the self-trapping states. When associated to delocalized modes, initial excitations display as signature a propagation without spreading (shape preserving), due to balancing between nonlinearity and linear correlation (dispersion, diffraction, diffusion) effects [1,[3][4][5][7][8][9][10][11][12][13][14][15][16][17][18][19][20]. However, the absence of propagation are also a remarkable effect of self-trapping states.…”

“…In the context of optical fibers, for example, the employment of soliton-like features for optical communications has been studied [13][14][15][16]. Soliton and soliton-like structures have also been reported as underlying mechanisms of charge carrier transport of conducting polymers [11,12,[18][19][20]. Self-trapped vortex beams azimuthally stable at moderate values of the input intensity have been reported, in which the saturation of the refractive nonlinearity and the instability-suppressing effect of the three-photon absorption display a fundamental role [24].…”

Breaking the Controversy of the Electropolymerization of Pyrrole Mechanisms by the Effective Screening Medium Quantum Charged Model Interface

“…Similar results have been reported on the dynamics of polarons in conjugated organic polymers under vacuum. 27,30 Along with the electric-field effect in our systems on competition between polarons and bipolarons, chain propagation generates intermolecular rearrangement of a hydrogen atom (at t = 500 fs for 50 fs with BF 4 − and t = 675 fs with Cl − for 100 fs) but no loss of protons.…”