title: 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.
authors.affiliation: Institute for Nationalities Attached to Hebei Normal University , Shijiazhuang 050091, China.
authors.forename: J J
authors.initials: JJ
authors.lastname: Liu
authors.affiliation: Shijiazhuang Institute of Technology , Shijiazhuang 050200, China.
authors.forename: Z J
authors.initials: ZJ
authors.lastname: Wei
authors.affiliation: College of Physics, Hebei Normal University , Shijiazhuang 050024, China.
authors.forename: Y L
authors.initials: YL
authors.lastname: Zhang
authors.affiliation: Department of Physics, Xingtai University , Xingtai 054001, China.
authors.forename: Y
authors.initials: Y
authors.lastname: Meng
authors.affiliation: College of Physics, and Hebei Advanced Thin Films Laboratory, Hebei Normal University , Shijiazhuang 050024, China.
authors.forename: B
authors.identifier: 0000-0003-1383-519X
authors.initials: B
authors.lastname: Di
mesh_terms: D004583:Electrons; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D011108:Polymers / Q000737:chemistry*
chemical_list: D011108:Polymers