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Interfacial design for reducing charge recombination in photovoltaics
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Image of FIG. 1.

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FIG. 1.

(a) Tetracene and (b) rubrene molecules, where C and H atoms are colored in blue and gray, respectively. (c) Tetracene (blue) and (d) rubrene (blue) deposited on C60 (111) surface (red).

Image of FIG. 2.

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FIG. 2.

(a) Schematic of the angle and distance between donor and acceptor molecules, where R stands for H atom for tetracene and phenyl group for rubrene. We define two distances: (i) the COM z coordinate of a donor molecule, for which the origin is the C60 surface; and (ii) the minimum C-C distance between donor and C60 molecules. (b) Histogram of COM distance from the surface of C60(111) for both Tc/C60 and Rub/C60, where the arrow indicates the maximum distance for the first deposited monolayer. (c) Angle histogram for both Tc/C60 and Rub/C60.

Image of FIG. 3.

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FIG. 3.

Partial electronic density of states for (a) Tc/C60 and (b) Rub/C60 systems, where blue, red, and black curves are for Tc, Rub, and C60 subsystems, respectively.

Image of FIG. 4.

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FIG. 4.

Calculated CR rates from tetracene (open circle) and rubrene (cross) to C60 as a function of the minimum C-C distance between the aromatic backbone plane of the donor and acceptor molecules.

Image of FIG. 5.

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FIG. 5.

CR rate distribution due to phonon (solid lines) and dipole (dashed lines) contributions in Tc/C60 (a) and Rub/C60 (b) interfaces.

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/content/aip/journal/apl/102/9/10.1063/1.4794983
2013-03-08
2014-04-18

Abstract

Key to high power conversion efficiency of organic solar cells is to minimize charge recombination (CR) at electron donor/acceptor interfaces. Here, nonadiabatic quantum molecular dynamics simulation shows how the interfacial structure can be controlled by molecular design at acene/C60 interfaces to suppress CR. Orders-of-magnitude reduction of the CR rate is achieved through drastic modification of interfacial structure by attaching phenyl groups to tetracene. This finding confirms a molecular design principle for efficient organic photovoltaics underlying a recent experimental study.

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Scitation: Interfacial design for reducing charge recombination in photovoltaics
http://aip.metastore.ingenta.com/content/aip/journal/apl/102/9/10.1063/1.4794983
10.1063/1.4794983
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