Same Charge Polaron and Bipolaron Scattering on Conducting Polymers.


Journal

The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903

Informations de publication

Date de publication:
21 Feb 2019
Historique:
pubmed: 31 1 2019
medline: 31 1 2019
entrez: 31 1 2019
Statut: ppublish

Résumé

We study the dynamics of scattering of two positive polarons moving toward each other with parallel spins and of a polaron and a bipolaron both with positive charges and different velocities, in single chains of cis-polyacetylene and polyparaphenylene. We use the Su-Schrieffer-Heeger model with Hubbard extensions solved within of the time-dependent Hartree-Fock approximation to account for electron-electron interactions, developed over a hexagonal lattice. The main results are elastic scattering in most cases. This behavior changes to transmission of the polaron through the bipolaron when the ratio of their velocities in the same direction is in the range of 3:1 to 5:1 when no external electric field is present. The velocities ratio changes to of 6:1 to 8:1 under external electric field. This suggests that these systems may present an abrupt increase in the charge transport, under specific conditions, in an otherwise smoothly and monotonically increasing relation to the applied field. Their effective masses in these systems are also determined: the polaron effective mass is 4-8 times the rest mass of a free electron, and that of the bipolaron is 15-30 times the electron mass.

Identifiants

pubmed: 30699295
doi: 10.1021/acs.jpca.8b11725
doi:

Types de publication

Journal Article

Langues

eng

Pagination

1319-1327

Auteurs

Maurício Bellissimo Falleiros (MB)

Institute of Physics , University of Brasília , Brasília 70.919-970 , Brazil.
State University of Goiás , Anápolis 75.132-903 , Brazil.

Geraldo Magela E Silva (GM)

Institute of Physics , University of Brasília , Brasília 70.919-970 , Brazil.

Classifications MeSH