Journal
CURRENT APPLIED PHYSICS
Volume 11, Issue 1, Pages 109-116Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cap.2010.06.028
Keywords
DSSC; Electronic properties; (Hyper)polarizabilities; TDDFT
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The geometries, electronic structures, and optical properties of various beta-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 pi-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 pi-conjugation length. (C) 2010 Elsevier B.V. All rights reserved.
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