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期刊论文

Transition between bipolaron and polaron states in doped heterocycle polymers

解士杰Shi-jie Xie and Liang-mo Mei D. L. Lin

PHYSICAL REVIEW B VOLULME 50, NUMBER 18 1 NOVEMBER 1994-Ⅱ,-0001,():

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摘要/描述

On the basis of a model similar to that of Su, Schrieffer, and Heeger, we investigate transitions be-tween bipolaron and polaron states In doped heterOCyCle polymers such as polypyrrole, polythlophene, and polyselenophene. The dopant impurity is assumed to be located between chains, and the interchain oupling is due to the electron hopping which is assumed to be confined to nearest-neighboring carbon groups around the counterion. The electron-electron interaction described by a Hubbard-type Hamil-tonian is also included in our calculation. It is shown that the system may be in a bipolaron state or a state of polaron pair of triplet triplet (singlet) nature. We find:that the interchain couping has litthstate of a polaron pair of spin triplet singlet nature We find that the interchain coupling has little influence on the stability of a bipolaron. Transitions from a bipolaron to a pair of polarons can be in-duced 0y a strong electron-electron Interactmn. WnlCn IS also responsible tor the energy dlfierence be-tween the singlet and triplet polarons states.

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