Abstract
We utilize the Pariser–Parr–Pople model for poly (phenylene vinylene) (PPV) and take into account the realistic lattice structures of PPV considering the electron–electron and the electron–phonon interactions so that we can expose the subtle electronic and the lattice structures of PPV. We find that the lattice deformation is mainly in the vinylene group, and we also discuss the spin density waves of polaron and the charge density waves of polaron and bipolaron. The spin density wave is modulated by charge density wave. The competition between polaron and bipolaron are studied. We find that when the electron–phonon interaction λ<0.21 and the intersite electron–electron interaction v is comparably small, v favors the polaron. When λ>0.21, v favors the bipolaron.
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