Searching for low-band-gap conjugated polymers by LHS calculations

J. Kürti, P. Surján, M. Kertesz

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Semiempirical calculations on large cluster models of conjugated polymers have been done using a Longuet-Higgins and Salem (LHS) type model Hamiltonian. The model is tested for many conjugated polymers containing heteroatoms, obtaining good agreement with the results of more sophisticated methods and experimental results concerning the bond lengths and the electronic structure. Our calculations predict band gaps as low as 0.7 eV and 0.5 eV for poly(bi-isothianaphthene-methine) (PBITNM) and poly(isonaphthothiophene-thiophene) (PINTT), respectively.

Original languageEnglish
Pages (from-to)537-542
Number of pages6
JournalSynthetic Metals
Volume50
Issue number1 -3 pt 2
Publication statusPublished - Jan 1 1992

Fingerprint

Conjugated polymers
Energy gap
polymers
Hamiltonians
Thiophenes
Bond length
Thiophene
thiophenes
Electronic structure
electronic structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry
  • Polymers and Plastics

Cite this

Searching for low-band-gap conjugated polymers by LHS calculations. / Kürti, J.; Surján, P.; Kertesz, M.

In: Synthetic Metals, Vol. 50, No. 1 -3 pt 2, 01.01.1992, p. 537-542.

Research output: Contribution to journalArticle

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