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Charge separation dynamics at molecular heterojunction of and zinc phthalocyanine
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10.1063/1.3291558
/content/aip/journal/apl/96/3/10.1063/1.3291558
http://aip.metastore.ingenta.com/content/aip/journal/apl/96/3/10.1063/1.3291558
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Optimized structure of the system composed of (a) and ZnPc and (b) and ZnPc-OPV1.

Image of FIG. 2.
FIG. 2.

The energy eigenvalues and the corresponding wave functions of the system composed of and ZnPc for the optimized geometry and the geometries with intermolecular distances of , 4, and 5 Å. An electron is excited from the ZnPc-HOMO to the ZnPc-LUMO levels, and then it transfers from the ZnPc-LUMO level to the -LUMO level.

Image of FIG. 3.
FIG. 3.

The energy eigenvalues and the corresponding wave functions of the system composed of and ZnPc-OPV1 for the optimized geometry. If an electron is excited from the OPV1 periphery (P)-HOMO level to the P-LUMO level, the electron and hole transfer takes place from the OPV1 periphery levels to the ZnPc core levels, and then an electron transfers from the ZnPc core (C)-LUMO level to the -LUMO level.

Image of FIG. 4.
FIG. 4.

Time evolution of the absolute squared coefficients for the ZnPc and eigenstates in the wave packet of the ZnPc-LUMO level. The upper (lower) curves correspond to the ZnPc-LUMO (-LUMO) eigenstates. Solid curve (red), dashed curve (blue), and dotted curve (green) correspond, respectively, the systems with , 4, and 5 Å.

Image of FIG. 5.
FIG. 5.

Time evolution of the energy expectation values, , of the ZnPc-LUMO levels (thin black curves) and the -LUMO levels (thin gray curves) together with the squared amplitude, , (thick black curve) in the wave packet of the ZnPc-LUMO level, , for the case of the optimized geometry of .

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/content/aip/journal/apl/96/3/10.1063/1.3291558
2010-01-19
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Charge separation dynamics at molecular heterojunction of C60 and zinc phthalocyanine
http://aip.metastore.ingenta.com/content/aip/journal/apl/96/3/10.1063/1.3291558
10.1063/1.3291558
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