Intrachain carrier transport in conjugated polymer with structural and chemical defects

Abstract

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, 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 Angstrom separated by cis-defects, the drift velocity is predicted to be as high as 10(3) m/s for field at 10(7) V/m, and over 10(5) m/s at 10(8) V/m.