Ground state and polaron and bipolaron excited states in polydiacetylene

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 di...

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Bibliographic Details
Published in:Science China. Physics, mechanics & astronomy mechanics & astronomy, 2006-08, Vol.49 (4), p.430-439
Main Authors: Li, Yuan, Hu, Guichao, Xia, Caijuan, Liu, Desheng, Xie, Shijie
Format: Article
Language:English
Subjects:
binding
Binding energy
bipolaron
dimerization
Electronic properties
energy
Excitation
Ground state
polaron
Polarons
Polydiacetylenes
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Summary: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.
ISSN:1674-7348
1672-1799
1869-1927
1862-2844
DOI:10.1007/s11433-006-2002-7