Dissertation > Excellent graduate degree dissertation topics show

Molecular Design and Theoretical Study on Novel2-pyrone Derivatives for Dye-sensitized Solar Cells

Author: ZuoZhongHua
Tutor: DongHao
School: Liaoning Normal University
Course: Physical and chemical
Keywords: dye-sensitizer 2-pyrone DFT adsorption spectrum dye-TiO2interaction
CLC: O626
Type: Master's thesis
Year: 2013
Downloads: 9
Quote: 0
Read: Download Dissertation


Dye-sensitized solar cells (DSSCs) have attracted considerable attention as a newgeneration of sustainable photovoltaic devices because of their relatively high incident solarlight-to-electricity conversion efficiency and low cost of production. Dye sensitizers havebeen recognized as one of the vital parts to achieve high performance among all thecomponents of the DSSC device. Metal-free organic dyes have been investigated intenselyowing to their advantages of high molar extinction coefficients, flexibility in structuretailoring, low-cost preparation process, and compliance with environmental issues. Therefore,in this work, we investigate the influence of2-pyrone moiety acting as π space on electronicand optical properties of organic dye before and after binding to TiO2cluster using DFT andTDDFT calculations. The main results are summarized as follows:1. The coplanarity of molecular P1better than dye T and P2, although the geometry ofdye P2look very similar to T. After inserted a vinylene unit–CH=CH-, all the dyes obtainedhave an almost perfect copolanar structures in favor of intramolecular electron transfer.2. The energy level of the LUMO orbital of the dyes with2-Pyrone higher than theconduction band (CB) of the TiO2electrode, and the energy level of the HOMO orbital of thenovel dyes lower than the I3-/I-redox potential. The results of calculated ΔGinject.and energylevel of orbitals shown that the new dyes have enough drive force to inject the electrons to theconduction band of the TiO2.3. The absorption spectra for the dyes with2-Pyrone exhibit red shifts to some extentwith respect to that of the common dye-CHCH-T、CHCH-Ph、CHCH-F. The maxabsorption wavelengths of the dye OMe-CHCH-P2is540nm and the LHE of this dyeexceed0.98.4. The effects of semiconductor have been studied using the (TiO2)8cluster as model. Allthe adsorption energies of the studies dyes are more than40kcal/mol. We computed thebidentate adsorption mode to be energetically favored compared to the monodentate one. The absorption spectra for the adsorped dyes exhibit red shifts with respect to that of the isolateddyes. The max absorption wavelengths of the adsorped dye OMe-CHCH-P2is617nm.In summary, our theoretical calcutions show that, the designed moleculars in which2-pyrone act as π space, comparing to the dyes with thiophene derivatives, are promising andeffective dye sensitizers for dye-sensitized solar cell.

Related Dissertations

  1. Density Functional Theory Study of Dimethyl Ether Adsorption on the Low-Index Pt Surface,O485
  2. The Algorithm of DFT with a Subset of Output Points Based on TS101 and Its Software Implementation,TN911.72
  3. Theoretical Studies on Cyclization Mechanism and Regioselectivities of Selected Organic Reactions,O643.12
  4. Hydrogen complex photochemical Theoretical Study,O641.1
  5. Pyridine Metal Complexes electronic spectra and redox properties of theoretical research,O627
  6. The Oxygen Reduction Activity of the Pt-Based Catalyst: First Principles Study,TM911.4
  7. First-Principles Studies on CeO2 -Based Catalysts,O469
  8. A Density Functional Theory Study for Wn C0,± (n=1-6) Clusters,O641.1
  9. A Study for Structure and Properties of OsnN0, ± (n=1-6) Clusters,O641.1
  10. Flavonoids hydration and antioxidant molecules Quantum chemical study,TQ460.1
  11. Synthesis, Phase Transformation and Photo-sensitivity of In2Se3 Nanowires,TB383
  12. Investigation on Formation and Properties of the TiO2 Nanotubes and Nanotube Arrays by Density Functional Theory,TB383.1
  13. Photophysical and Charge Transport Properties of Fluorene-thiophene Conjugated Oligomers: A Theoretical Insight into Structure-Property Relationships,O633.5
  14. Theoretical Study of Electronic Structures and Redox Properties of Polyoxovanadates,O641.1
  15. The DFT Study on the Structures and Properties of Heterocyclic Phthalocyanine and Heterocyclic Naphthalocyanine Compounds,O641.4
  16. The DFT Study on Second-order Nonlinear Optical Property of the Terpyridyl Complexes,O626.1
  17. Study on Catalytic Properties of Metal Cluster/Low-Dimensional Carbon,TB383.1
  18. First-principles Study on the Influence of Doping on the Strength of Super-hard Materials,O469
  19. A Density Functional Theory Study on the Dissociation of H2S, H2O to Hydrogen over Zno SWNTs,TB383.1
  20. Research and Design on the Quality Control Device for the Distribution Systems,TM76
  21. Study of Intelligent Control on Power Phase Test Technology,TP368.1

CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Heterocyclic compounds
© 2012 www.DissertationTopic.Net  Mobile