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Proceedings Article

Symmetrized DMRG studies of low-energy electronic states of poly-para-phenylene (PPP) and poly-para-phenylenevinylene (PPV) systems

[+] Author Affiliations
S. Ramasesha

Indian Institute of Science and Jawaharlal Nehru Ctr. for Advanced Scientific Research (India)

Kunj S. Tandon, Y. Anusooya, Swapan K. Pati

Indian Institute of Science (India)

Proc. SPIE 3145, Optical Probes of Conjugated Polymers, 282 (December 1, 1997); doi:10.1117/12.295531
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From Conference Volume 3145

  • Optical Probes of Conjugated Polymers
  • Z. Valy Vardeny; Lewis J. Rothberg
  • San Diego, CA | July 27, 1997

abstract

Symmetrized DMRG calculations on long oligomers of poly- para-phenylene (PPP) and poly-para-phenylene vinylene (PPV) systems within a `U-V' model have been carried out to obtain the one-photon, two-photon and singlet-triplet gaps in these systems. The extrapolated gaps (in eV) are 2.89, 3.76 and 2.72 in PPP and 3.01, 3.61 and 2.23 in PPV for the one- photon, two-photon and spin gaps respectively. By studying doped systems, we have obtained the exciton binding energies. The larger exciton binding energies, compared to strongly dimerized linear chains emphasizes the role of topology in these polymers. Bond orders, charge and spin correlations in the low-lying states bring out the similarities between the lowest one-photon, the lowest triplet and the lowest bipolaronic states in these systems. The two-photon state bond orders show evidence for strong localization of this excitation in both PPP and PPV systems.

© (1997) COPYRIGHT SPIE--The International Society for Optical Engineering. Downloading of the abstract is permitted for personal use only.
Citation

S. Ramasesha ; Kunj S. Tandon ; Y. Anusooya and Swapan K. Pati
"Symmetrized DMRG studies of low-energy electronic states of poly-para-phenylene (PPP) and poly-para-phenylenevinylene (PPV) systems", Proc. SPIE 3145, Optical Probes of Conjugated Polymers, 282 (December 1, 1997); doi:10.1117/12.295531; http://dx.doi.org/10.1117/12.295531


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