Ground state and polaron and bipolaron excited states in polydiacetylene

Yuan Li*, Guichao Hu, Caijuan Xia, Desheng Liu, Shijie Xie

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


The electronic properties of ground state and charged excited states of nondegenerate polydiacetylene were investigated by means of a tight-binding model. The parameters of the model were obtained by comparison of the experimental and other theoretical results. It was found that there is a stable dimerized structure of polydiacetylene in ground state and the doping induces the nonlinear excitations, such as polarons and bipolarons. In order to compare the stability of polaron and bipolaron, the creation energy and binding energy were separately defined. By neglecting the electron-electron Coulomb interaction, a bipolaron is more stable than two independent polarons.

Original languageEnglish (US)
Pages (from-to)430-439
Number of pages10
JournalScience in China, Series G: Physics Astronomy
Issue number4
StatePublished - Aug 1 2006


  • Binding energy
  • Bipolaron
  • Dimerization
  • Polaron

ASJC Scopus subject areas

  • General


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