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Electronic energy level alignment of dye molecules on TiO2 and ZnO surfaces for photovoltaic applications
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Electronic energy level alignment of dye molecules on TiO2 and ZnO surfaces for photovoltaic applications
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ETD_1211
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http://hdl.rutgers.edu/1782.2/rucore10001600001.ETD.000051768
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eng
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theses
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Physics
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(authority = ETD-LCSH)
Topic
Dye-sensitized solar cells
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(authority = ETD-LCSH)
Topic
Semiconductors
Abstract
In dye-sensitized solar cells (DSSC), the attributes of the dye-semiconductor interface are of important interest. In this thesis, electronic and structural aspects of dye/semiconductor systems have been studied experimentally using ultraviolet photoemission spectroscopy (UPS), inverse photo electron spectroscopy (IPS) and scanning tunneling microscopy (STM).
In this work the electronic structure of N3, or more precisely Ru(4,4-dicarboxylate-2,2-bipyridine)2-(NCS)2, molecules absorbed on rutile TiO2(110) single crystal and anatase TiO2 nanoparticles has been studied and has shown that the energy of highest occupied molecular orbital (HOMO) of the N3 dye is located near the middle of the semiconductor band gap and that the lowest unoccupied molecular orbital (LUMO) level overlaps with the Ti 3d orbitals of the TiO2 conduction band. A shift of the UPS/IPS energy spectra indicates the formation of an induced dipole upon N3 adsorption on the TiO2 surface.
The electronic contributions of N3 in combination with ZnO are similar to N3 absorbed on TiO2. The position of the HOMO is almost identical in regard to the band edge of the valence band, but the LUMO is located a bit higher in energy in regard the conduction band minimum (CBM) as in comparison with N3/TiO2. We studied also the adsorbate isonicotinic acid (INA) with chemical structure: C6H5NO2 on the oxides, because it is a good model for the binding ligand of the N3 molecule and which is where the spatial distribution of the N3 LUMO is expected to be delocalized. Indeed, the electronic structure of the LUMO for INA adsorbate is for both semiconductors is very similar to the LUMO of the adsorbate N3 dye.
Another dye, catechol (C6H6O2), has been reported that catechol bonds strongly to TiO2 and that electrons can be excited directly from the catechol HOMO to the conduction band of TiO2. Our experiments show that the LUMO is indeed mixed significantly with the conduction band of TiO2.
A monolayer of pivalate ((CH3)3CCOO-) ions was used to protect the sample surface from contamination during the wetting process of the N3 adsorption. The effect of passivation on the quality of the semiconductor/dye interface is studied by UPS and IPS measurements.
In this work the electronic structure of N3, or more precisely Ru(4,4-dicarboxylate-2,2-bipyridine)2-(NCS)2, molecules absorbed on rutile TiO2(110) single crystal and anatase TiO2 nanoparticles has been studied and has shown that the energy of highest occupied molecular orbital (HOMO) of the N3 dye is located near the middle of the semiconductor band gap and that the lowest unoccupied molecular orbital (LUMO) level overlaps with the Ti 3d orbitals of the TiO2 conduction band. A shift of the UPS/IPS energy spectra indicates the formation of an induced dipole upon N3 adsorption on the TiO2 surface.
The electronic contributions of N3 in combination with ZnO are similar to N3 absorbed on TiO2. The position of the HOMO is almost identical in regard to the band edge of the valence band, but the LUMO is located a bit higher in energy in regard the conduction band minimum (CBM) as in comparison with N3/TiO2. We studied also the adsorbate isonicotinic acid (INA) with chemical structure: C6H5NO2 on the oxides, because it is a good model for the binding ligand of the N3 molecule and which is where the spatial distribution of the N3 LUMO is expected to be delocalized. Indeed, the electronic structure of the LUMO for INA adsorbate is for both semiconductors is very similar to the LUMO of the adsorbate N3 dye.
Another dye, catechol (C6H6O2), has been reported that catechol bonds strongly to TiO2 and that electrons can be excited directly from the catechol HOMO to the conduction band of TiO2. Our experiments show that the LUMO is indeed mixed significantly with the conduction band of TiO2.
A monolayer of pivalate ((CH3)3CCOO-) ions was used to protect the sample surface from contamination during the wetting process of the N3 adsorption. The effect of passivation on the quality of the semiconductor/dye interface is studied by UPS and IPS measurements.
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vi, 89 p. : ill.
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M.S.
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Includes bibliographical references (p. 83-87)
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by Jean-Patrick Theisen
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Theisen
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Jean-Patrick
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Jean-Patrick Theisen
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Bartynski
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Robert
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Robert Bartynski
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Feldman
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Leonard
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Leonard C. Feldman
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Zimmermann
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Frank
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Frank M. Zimmermann
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Rutgers University
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Graduate School - New Brunswick
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2008
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2008-10
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xx
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Rutgers University Electronic Theses and Dissertations
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Graduate School - New Brunswick Electronic Theses and Dissertations
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doi:10.7282/T3DZ08HH
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ETD graduate
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The author owns the copyright to this work.
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Theisen
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Jean-Patrick
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Jean-Patrick Theisen
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Rutgers University. Graduate School - New Brunswick
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I hereby grant to the Rutgers University Libraries and to my school the non-exclusive right to archive, reproduce and distribute my thesis or dissertation, in whole or in part, and/or my abstract, in whole or in part, in and from an electronic format, subject to the release date subsequently stipulated in this submittal form and approved by my school. I represent and stipulate that the thesis or dissertation and its abstract are my original work, that they do not infringe or violate any rights of others, and that I make these grants as the sole owner of the rights to my thesis or dissertation and its abstract. I represent that I have obtained written permissions, when necessary, from the owner(s) of each third party copyrighted matter to be included in my thesis or dissertation and will supply copies of such upon request by my school. I acknowledge that RU ETD and my school will not distribute my thesis or dissertation or its abstract if, in their reasonable judgment, they believe all such rights have not been secured. I acknowledge that I retain ownership rights to the copyright of my work. I also retain the right to use all or part of this thesis or dissertation in future works, such as articles or books.
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