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Title: Competition between diagonal and off-diagonal coupling gives rise to charge-transfer states in polymeric solar cells
Authors: Yao, Yao
Zhou, Nengji
Prior, Javier
Zhao, Yang
Issue Date: 2015
Source: Yao, Y., Zhou, N., Prior, J., & Zhao, Y. (2015). Competition between diagonal and off-diagonal coupling gives rise to charge-transfer states in polymeric solar cells. Scientific Reports, 5, 14555-.
Series/Report no.: Scientific Reports
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.
ISSN: 2045-2322
DOI: 10.1038/srep14555
Schools: School of Materials Science & Engineering 
Rights: This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit
Fulltext Permission: open
Fulltext Availability: With Fulltext
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