期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 38, 页码 20321-20328出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp01776e
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资金
- National Science Foundation [CHE-1362006]
- Robert A. Welch Foundation [E-1334]
- ONR [N00014-14-1-0170]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1362006] Funding Source: National Science Foundation
Recent experiments by Rao et al. (Nature, 2013, 500, 435-439) indicate that recombination of triplet charge-separated states is suppressed in organic polymer-fullerene based bulk-heterojunction (BHJ) photovoltaic cells exhibiting a high degree of crystallinity in the fullerene phase relative to systems with more disorder. In this paper, we use a series of Frenkel-exciton lattice models to rationalize these results in terms of wave-function localization, interface geometry, and density of states. In one-dimensional co-linear and co-facial models of the interface, increasing local energetic disorder in one phase localizes the interfacial triplet charge-transfer ((CT)-C-3) states and increases the rate at which these states relax to form lower-energy triplet excitons. In two dimensional BHJ models, energetic disorder within the fullerene phase plays little role in further localizing states pinned to the interface. However, inhomogeneous broadening introduces strong coupling between the interfacial (CT)-C-3 and nearby fullerene triplet excitons and can enhance the decay of these states in systems with higher degrees of energetic disorder.
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