Abstract
On the basis of a model similar to that of Su, Schrieffer, and Heeger, we investigate transitions between bipolaron and polaron states in doped heterocycle polymers such as polypyrrole, polythiophene, and polyselenophene. The dopant impurity is assumed to be located between chains, and the interchain coupling 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 Hamiltonian is also included in our calculation. It is shown that the system may be in a bipolaron state or a state 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 induced by a strong electron-electron interaction, which is also responsible for the energy difference between the singlet and triplet polarons states.
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