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Molecular modification of coumarin dyes for more efficient dye sensitized solar cells
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10.1063/1.4711049
/content/aip/journal/jcp/136/19/10.1063/1.4711049
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/19/10.1063/1.4711049

Figures

Image of FIG. 1.
FIG. 1.

Substitution sites on NKX-2311.

Image of FIG. 2.
FIG. 2.

Optimized geometries for the most promising dyes adsorbed on (TiO2)9: D2 (left) and CE2 (right). Dyes are adsorbed dissociated, in a bidentate chelating configuration, with the two dye oxygen atoms bound to the same surface titanium atom and the dissociated hydrogen bound to an oxygen in the center of the cluster.

Image of FIG. 3.
FIG. 3.

Simulated real-time TD-DFT spectra (left) and HOMO and LUMO* energies (right) for adsorbed NKX-2311, D1, D2, and D3. In the energy scheme, the orbital energies have been shifted to set the zero energy to the lower edge of the semiconductor conduction band.

Image of FIG. 4.
FIG. 4.

Occupied and virtual molecular orbitals for adsorbed D2.

Image of FIG. 5.
FIG. 5.

Simulated real-time TD-DFT spectra (left) and HOMO and LUMO* energies (right) for adsorbed NKX-2311, AB1, BC1, and CE1. In the energy scheme, the orbital energies have been shifted to set the zero energy to the lower edge of the semiconductor conduction band.

Image of FIG. 6.
FIG. 6.

Simulated real-time TD-DFT spectra (left) and HOMO and LUMO* energies (right) for adsorbed NKX-2311, AB2, BC2, and CE2. In the energy scheme, the orbital energies have been shifted to set the zero energy to the lower edge of the semiconductor conduction band.

Image of FIG. 7.
FIG. 7.

Occupied and virtual molecular orbitals for adsorbed CE2.

Tables

Generic image for table
Table I.

Several substituents have been introduced in different positions of the NKX-2311 molecule to design new coumarin based dyes.

Generic image for table
Table II.

Assignments of electronic excitations for adsorbed D2 dye. Only selected transitions with enough oscillator strength around the main peak are included. (H stands for HOMO and L for LUMO).

Generic image for table
Table III.

Assignments of electronic excitations for adsorbed CE2 dye. Only selected transitions with enough oscillator strength around the main peak are included. (H stands for HOMO and L for LUMO).

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/content/aip/journal/jcp/136/19/10.1063/1.4711049
2012-05-16
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular modification of coumarin dyes for more efficient dye sensitized solar cells
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/19/10.1063/1.4711049
10.1063/1.4711049
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