Intrachain carrier transport in conjugated polymer with structural and chemical defects

By calculating the phase shifts of the wave functions for the extended scattering states within tight-binding model for a poly $(p$-phenylene vinylene) chain with one conjugation defect, we obtain the exact transmission probability through the defect as a function of the carrier incident energy for the entire eight $\pi$ bands. Cis-defect, ${\mathrm{sp}}^3$ saturation, and oxidation are considered. The transmission increases rapidly from zero with the carrier kinetic energy, implying the conjugation breaks do not severely limit the intrachain charge transport under high electric field. Assuming an average conjugation length of 100 Å separated by cis-defects, the drift velocity is predicted to be as high as ${10}^3\hspace{0.5em}\mathrm{m}/\mathrm{s}$ for field at ${10}^7\hspace{0.5em}\mathrm{V}/\mathrm{m},$ and over ${10}^5\hspace{0.5em}\mathrm{m}/\mathrm{s}$ at ${10}^8\hspace{0.5em}\mathrm{V}/\mathrm{m}.$