Current producing states in molecular semiconductors: photo-current from a molecular wire

Abstract

We present a methodology for computing photocurrent production in molecular semiconducting molecules. Our model combines a single-configuration interaction picture with the Schwinger-Keldysh non-equilibrium Greens function approach to compute the current response of a molecular semi-conducting wire following excitation. We give detailed analysis of the essential excitonic, charge-transfer, and dipole states for poly-(phenylenevinylene) chains of length 32 and 48 repeat units under an electric field bias and use this to develop a reduced dimensional tunneling model which accounts for chain-length and field-dependent behavior.