Density matrix renormalization group study of conjugated polymers with transverse π-conjugation

摘要

We report accurate numerical studies of excited state orderings in long hypothetical π-conjugated oligomers in which the hydrogen atoms of transpolyacetylene are replaced with conjugated side groups, within modified Hubbard models. There exists a range of the bare Coulomb repulsion for which the excited state ordering is conducive to photoluminescence in the substituted systems, even as this ordering is opposite in the unsubsti-tuted polyenes of the same lengths. Our work provides motivation to study real π-conjugated polymers with transverse conjugation and small optical gaps.