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Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application

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dc.contributor.author Madili, Nyanda
dc.contributor.author Pogrebnoi, Alexander
dc.contributor.author Pogrebnaya, Tatiana
dc.date.accessioned 2019-05-23T06:03:59Z
dc.date.available 2019-05-23T06:03:59Z
dc.date.issued 2018-10-31
dc.identifier.issn 2332-5984
dc.identifier.uri DOI: 10.4236/cc.2018.64007
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/161
dc.description Research Article published by Scientific Research Publishing Inc. en_US
dc.description.abstract The dye sensitized solar cells (DSSCs) have been extensively studied due to their low production cost and simple fabrication process. Dye co-sensitization broadens the absorption spectrum of the sensitizer; thus enhances light harvesting efficiency; and contributes to the improvement of the DSSCs overall efficiency. In this study we performed theoretical design of complex molecule (C45H32N2O4) through combination (esterification reaction) of the natural dye lawsone and synthetic metal free indoline dye D131. The excitation energies, vibration spectra, molecular structures, electronic absorption spectra and electron transitions in individual dyes and complex molecule were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) B3LYP5 methods, with 3-21G, 6-31G and 6-31G(d,p) basis sets. The UV-Vis absorption spectra of the individual dyes and their mixture in chloroform solution were measured using spectrophotometer. For the complex formation reaction, enthalpy, entropy and Gibbs free energy were calculated and the results indicated the reaction was endothermic and non-spontaneous. Electron density distribution of the frontier and adjacent molecular orbitals and energy levels alignment were used for analysis of the electronic spectra and mechanism of transitions. The results indicated that the designed complex molecule satisfied the requirements for good photosensitizer of DSSCs. en_US
dc.language.iso en_US en_US
dc.publisher Scientific Research Publishing Inc. en_US
dc.subject Molecular Design en_US
dc.subject Indoline D131 en_US
dc.subject IR Spectra en_US
dc.title Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application en_US
dc.type Article en_US


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