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

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Abstract

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 unsubstituted polyenes of the same lengths. Our work provides motivation to study real π-conjugated polymers with transverse conjugation and small optical gaps.

Original languageEnglish (US)
Article number212201
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue number21
DOIs
StatePublished - Dec 1 2005

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Conjugated polymers
conjugation
Excited states
Polyenes
Hubbard model
polymers
oligomers
Oligomers
excitation
Hydrogen
hydrogen atoms
Photoluminescence
photoluminescence
Atoms

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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abstract = "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 unsubstituted polyenes of the same lengths. Our work provides motivation to study real π-conjugated polymers with transverse conjugation and small optical gaps.",
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