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Light-harvesting efficiency of a (6,5) carbon nanotube functionalized with a free-base tetraphenylporphyrin: Density functional theory calculations
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10.1063/1.4803687
/content/aip/journal/jap/113/17/10.1063/1.4803687
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4803687

Figures

Image of FIG. 1.
FIG. 1.

Free-base TPP adsorbed on a (6,5) CNT in the equilibrium geometry. (a) Top view and (b) front view. Blue and small white balls represent nitrogen and hydrogen atoms, respectively. Others balls represent carbon atoms.

Image of FIG. 2.
FIG. 2.

(a) Electronic bands structure of the CNT-TPP complex (red line) and isolated CNT (blue dots) for a wave vector along the nanotube axis (ΓZ). (b) Schematic representation for the energy levels and relevant optical transitions at the Γ point.

Image of FIG. 3.
FIG. 3.

Imaginary part of dielectric function of the CNT-TPP complex, for polarization of the incident light (a) parallel to the CNT axis and (b) perpendicular to the CNT axis. Results for the isolated CNT are also included for comparison. Directions are those depicted in Fig. 1 .

Image of FIG. 4.
FIG. 4.

Charge density difference for the TPP macrocycle adsorbed on the (6,5) CNT in the equilibrium geometry. Blue and red isosurfaces represent charge depletion and accumulation, respectively, in units of 0.01 .

Image of FIG. 5.
FIG. 5.

Planar averaged charge density difference and equilibrium geometry for the (6,5) CNT-TPP complex. The point  = 0 represents the position of the adsorbed molecule. Positive (negative) values indicate an accumulation (depletion) of charge with respect to the isolated components.

Image of FIG. 6.
FIG. 6.

Planar averaged charge density difference and equilibrium geometry for the (8,0) CNT-TPP complex. The point  = 0 represents the position of the adsorbed molecule. Positive (negative) values indicate an accumulation (depletion) of charge with respect to the isolated components.

Image of FIG. 7.
FIG. 7.

Planar averaged charge density difference and equilibrium geometry for the (14,0) CNT-TPP complex. The point  = 0 represents the position of the adsorbed molecule. Positive (negative) values indicate an accumulation (depletion) of charge with respect to the isolated components.

Image of FIG. 8.
FIG. 8.

Overlap of the optical absorption and the reference solar spectral irradiance as a function of the incident photon energy. The optical absorption (in arbitrary units) corresponds to the isolated CNT (red) and CNT-TPP complex (blue) for incident light polarized parallel to the CNT axis.

Image of FIG. 9.
FIG. 9.

Absorbed and delivery irradiances ( and ) as function of the CNT-TPP film thickness (), for polarization of the incident light parallel to the CNT axis.

Tables

Generic image for table
Table I.

Optical transition for the isolated CNT, the TPP macrocycle, and the CNT-TPP complex (in eV). ( ) represents the optical transition between the first (second) valence band and the first (second) conduction band. and represent the optical transitions associated to the macrocycles.

Generic image for table
Table II.

Binding energy (), adsorption distance (), CNT diameter (), and optical transition energies and for a free-base TPP adsorbed on different CNTs.

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/content/aip/journal/jap/113/17/10.1063/1.4803687
2013-05-02
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Light-harvesting efficiency of a (6,5) carbon nanotube functionalized with a free-base tetraphenylporphyrin: Density functional theory calculations
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4803687
10.1063/1.4803687
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