Optoelectronic properties of Coumarin based donor-π-acceptor (D-π-A) dyes for applications in dye sensitized solar cells (DSSCS)

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dc.contributor.author Khalfan, Mwanahadia Salum
dc.date.accessioned 2020-06-01T11:10:05Z
dc.date.available 2020-06-01T11:10:05Z
dc.date.issued 2019
dc.identifier.citation Khalfan, M. S. (2019). Optoelectronic properties of Coumarin based donor-π-acceptor (D-π-A) dyes for applications in dye sensitized solar cells (DSSCS) (Master's Dissertation). The University of Dodoma, Dodoma. en_US
dc.identifier.uri http://hdl.handle.net/20.500.12661/2381
dc.description Dissertation (Msc. Chemistry) en_US
dc.description.abstract Dye sensitized solar cells (DSSCs) are the one among the important device which established a consideration attention for transferring a fresh solar energy to electricity in the most recent decade. Coumarin dye is one among metal free organic dyes which hold a higher potential for operating in DSSC because of its environmentally friendly, inexpensive and easy to fabricate. The aim of this study was to apply computational quantum calculations which persuade to appreciate the molecular structure, optical absorption spectra, electronic and photo physical properties of coumarin dye derivatives calculation by using DFT and TD-DFT computational method. The organic dye D-π-A dye based on coumarin and their derivatives were investigated by attaching various donors and acceptors to coumarin dyes (D-CM-A). The geometry optimization was done in gas and solvent phases. Electron absorption spectra in excited state energies and oscillator strength (f) were calculated through TD-DFT/B3LYP method with 6-3IG basis set calculations of fully DFT optimized geometries. The results show that, D4-CM-A4 in third and fourth positions have the smallest energy gap (‒1.98 and ‒1.49 eV respectively). On the contrary, the light harvesting efficiencies (LHE) were calculated and this parameter depends upon the oscillator strength of the dye molecules. The results depicted that, in both positions D1-CM-A1 and D2-CM-A2 have the highest LHE (0.85 and 0.91 respectively) than other dye derivatives. Therefore, it is suggested that, D1CM-A1 and D2-CM-A2 have better properties for application in DSSC as compared with rest dye derivatives. en_US
dc.language.iso en en_US
dc.publisher The University of Dodoma en_US
dc.subject Optoelectronic properties en_US
dc.subject Optoelectronic en_US
dc.subject Coumarin based donor en_US
dc.subject Dye sensitizes en_US
dc.subject Solar cells en_US
dc.subject Donor-π-acceptor en_US
dc.subject Electron absorption en_US
dc.subject Oscillator strength en_US
dc.subject Absorption spectra en_US
dc.subject Organic dyes en_US
dc.title Optoelectronic properties of Coumarin based donor-π-acceptor (D-π-A) dyes for applications in dye sensitized solar cells (DSSCS) en_US
dc.type Dissertation en_US


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