Computational investigations of a novel photoactive material for potential application in dye sensitized solar cells
Journal Title: Asian Journal of Green Chemistry - Year 2019, Vol 3, Issue 1
Abstract
In the present work, semiempirical computational methods were employed to investigate the properties of a complex formed by co-adsorption of protoporphyrin IX zinc (II) and 4-(dicaynomethylene)-6-(P-methylstyryl)-4H-pyrane to elucidate its potential as sensitizer in dye sensitized solar cells. At first, PPZ-TiO2 adsorption complex was formed via -COO- anchoring groups to determine its adsorption energy, electronic absorption spectrum. Then it was compared with the reported literature. Afterwards 4-(dicaynomethylene)-6-(P-methylstyryl)-4H-Pyrane was co-adsorbed onto TiO2 along with protoporphyrin IX zinc (II) and computational calculations were done to obtain total energy, energies of HOMO/LUMO and theoretical electronic absorption spectrum of the compound. The results showed that the new complex has the potential to be used as an efficient light absorbing antenna in dye sensitized solar cells with an adsorption energy of -31714.5 kcal/mol and can provide a material with broad absorption range up to 615 nm. In addition, the HOMO/LUMO energy levels of two dyes adsorbed on TiO2, were found optimal for the flow of electrons in a cascade manner to the inorganic core materials.
Authors and Affiliations
Shamsa Munir, Maleeha Begum; Nosheen
Keywords
Related Articles
- EP ID EP468853
- DOI 10.22034/ajgc.2018.136899.1077
- Views 107
- Downloads 0
Synergy of binary ionic liquids in a three component one-pot synthesis of 3,4,6-triarylpyridazine at ambient temperature
A mixture of two ionic liquids have been used for a green synthesis of 3,4,6-triarylpyridazine in high yield and at room temperature. The two ionic liquids acts in tandem. The advantage of this method is a room temperatu...
Cu(II)-Schiff base/SBA-15 as an efficient catalyst for synthesis of decahydroacridine-1,8-diones
Herein, we report a fast synthesis of 1,4-dihydropyridines, decahydroacridine-1,8-diones by one-pot multi-component reaction of 1,3-cyclohexanedione or dimidone, arylaldehydes, and ammonium acetate under solvent-less con...
Indole derived “turn-on” fluorometric probe for dual detection of Hg2+ and Cu2+ ions at nanomolar level
The newly synthesized 3-(phenyl(phenylthio)methyl)-1H-indole ligand demonstrates chemosensor activity towards environmental and clinically important metal ions viz. Hg2+ and Cu2+, via fluorescence intensity enhancement....
Synthesis of spiro [cyclobutane-1,2'-indene]-1',3'-dione under a new multi-site phase-transfer catalyst combined with ultrasonication-a kinetic study
In the present study, kinetics of synthesis of spiro[cyclobutane-1,2’-indene]-1’,3’-dione was successfully carried out by spirolation of indene-1,3-dione with 1,3-dibromo propane using aqueous potassium hydroxide and cat...
Preparation and characterization of polyethylene glycol-bis(N-methylimidazolium) dihydroxide as a basic phase-transfer catalyst and its application in Knoevenagel condensation under aqueous media
A basic phase-transfer catalyst ([PEG(mim)2][OH]2) was prepared from the reaction of polyethylene glycol-bis(N-methylimidazolium) dibromide and sodium hydroxide dissolved in water at ambient temperature. The obtained whi...