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Competition between diagonal and off-diagonal coupling gives rise to charge-transfer states in polymeric solar cells.

ABSTRACT: It has long been a puzzle on what drives charge separation in artificial polymeric solar cells as a consensus has yet to emerge among rivaling theories based upon electronic localization and delocalization pictures. Here we propose an alternative using the two-bath spin-boson model with simultaneous diagonal and off-diagonal coupling: the critical phase, which is born out of the competition of the two coupling types, and is neither localized nor delocalized. The decoherence-free feature of the critical phase also helps explain sustained coherence of the charge-transfer state. Exploiting Hamiltonian symmetries in an enhanced algorithm of density-matrix renormalization group, we map out boundaries of the critical phase to a precision previously unattainable, and determine the bath spectral densities inducive to the existence of the charge-transfer state.

SUBMITTER: Yao Y

PROVIDER: S-EPMC4585960 | biostudies-other | 2015

REPOSITORIES: biostudies-other

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