Ground state and polaron and bipolaron excited states in polydiacetylene |
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Authors: | LI Yuan HU Guichao XIA Caijuan LIU Desheng XIE Shijie |
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Affiliation: | 1. School of Physics and Microelectronics, Shandong University, Jinan 250100, China 2. School of Physics and Microelectronics, Shandong University, Jinan 250100, China;National Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China |
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Abstract: | The electronic properties of ground state and charged excited states of non-degenerate 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. |
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Keywords: | dimerization polaron bipolaron binding energy |
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