Abstract
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 language | English |
---|---|
Pages (from-to) | 109-116 |
Number of pages | 8 |
Journal | Current Applied Physics |
Volume | 11 |
Issue number | 1 |
DOIs | |
Publication status | Published - Jan 1 2011 |
Externally published | Yes |
Keywords
- (Hyper)polarizabilities
- DSSC
- Electronic properties
- TDDFT
ASJC Scopus subject areas
- Materials Science(all)
- Physics and Astronomy(all)