Unified Hamiltonian for conducting polymers.
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.
Department of Mechanical Engineering and Division of Materials Science and Engineering, Boston University, Boston, MA 02215, USA.
André Leitão
AL
Botelho
Yongwoo
Y
Shin
Minghai
M
Li
Lili
L
Jiang
Xi
X
Lin