Theoretical study on the light harvesting efficiency of zinc porphyrin sensitizers for DSSCs

Kadali Chaitanya, Xue Hai Ju, B. Mark Heron

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

The density functional theory and time-dependent density functional theory calculations of the electronic structures and electronic absorption spectra of a series of zinc porphyrin based sensitizers were reported. The sensitizers comprise of either 10H-phenothiazin-3-yl or bis(4-(hexyloxy)phenyl)amino and acene bridged carboxylic acid as electron donating and accepting units, respectively. The dye-(TiO2)36 anatase nanoparticle systems were also simulated to show the electronic structure on the interface. The calculated results show that a strong electron-donating capacity of the donor group attached at the meso-position opposite to the anchoring group of the dye will increase the molecular extinction coefficient, excited state lifetime, light harvesting efficiency and decrease the reorganization energy as compared to the structurally similar reference dye YD2-o-C8. The calculated short circuit current density and level alignment quality clearly indicate that the zinc-porphyrin dyes substituted with 10H-phenothiazin-3-yl donor and either 4-ethynylbenzoic acid or 4-ethynyl-1-naphthoic acid offer potential for use in DSSCs due to their large values when compared to the reference dye. The results obtained in this study will certainly provide a useful reference to the future design of tetra-substituted zinc porphyrins for dye sensitized solar cell applications. This journal is

LanguageEnglish
Pages26621-26634
Number of pages14
JournalRSC Advances
Volume4
Issue number51
DOIs
Publication statusPublished - 2014

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Porphyrins
Zinc
Coloring Agents
Dyes
Electronic structure
Density functional theory
Light extinction
Acids
Electrons
Carboxylic Acids
Carboxylic acids
Excited states
Short circuit currents
Titanium dioxide
Absorption spectra
Current density
zinc hematoporphyrin
Nanoparticles

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Chaitanya, Kadali ; Ju, Xue Hai ; Heron, B. Mark. / Theoretical study on the light harvesting efficiency of zinc porphyrin sensitizers for DSSCs. In: RSC Advances. 2014 ; Vol. 4, No. 51. pp. 26621-26634.
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Theoretical study on the light harvesting efficiency of zinc porphyrin sensitizers for DSSCs. / Chaitanya, Kadali; Ju, Xue Hai; Heron, B. Mark.

In: RSC Advances, Vol. 4, No. 51, 2014, p. 26621-26634.

Research output: Contribution to journalArticle

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