Unified Hamiltonian for conducting polymers

J Phys Condens Matter. 2011 Nov 16;23(45):455501. doi: 10.1088/0953-8984/23/45/455501. Epub 2011 Oct 21.

Abstract

Two transferable physical parameters are incorporated into the Su-Schrieffer-Heeger Hamiltonian to model conducting polymers beyond polyacetylene: the parameter γ scales the electron-phonon coupling strength in aromatic rings and the other parameter ε specifies the heterogeneous core charges. This generic Hamiltonian predicts the fundamental band gaps of polythiophene, polypyrrole, polyfuran, poly-(p-phenylene), poly-(p-phenylene vinylene), and polyacenes, and their oligomers of all lengths, with an accuracy exceeding time-dependent density functional theory. Its computational costs for moderate-length polymer chains are more than eight orders of magnitude lower than first-principles approaches.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.