Optical properties of porphyrin analogues for solar cells: An NLO approach

Mannix P. Balanay, Dong Hee Kim

Research output: Contribution to journalArticlepeer-review

31 Citations (Scopus)


The geometries, electronic structures, and optical properties of various β-substituted Zn tetraarylporphyrin analogues were studied using density functional theory (DFT). Major differences in geometry and electronic properties were observed as a function of the acceptor moiety. Analogues containing cyanoacrylic acid had longer Zn-N21 bonds, narrower band gaps, and more stabilized energy levels than their methylenemalonic counterparts. Nonlinear optical (NLO) properties were calculated using the Finite Field approach; they were influenced by the strengths of the donor and acceptor moieties and the length of the π-spacer group. The NLO response for all analogues was dominated by only one tensor component, indicating unidirectional charge transfer. The NLO results correlated well with the observed photo-to-current efficiencies provided that the analogues in comparison have the same π-conjugation length.

Original languageEnglish
Pages (from-to)109-116
Number of pages8
JournalCurrent Applied Physics
Issue number1
Publication statusPublished - Jan 2011
Externally publishedYes


  • (Hyper)polarizabilities
  • DSSC
  • Electronic properties

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy(all)

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