Structure-Property Relations in All-Organic Dye-Sensitized Solar Cells

A structureproperty relationship in all-organic dye solar cells is revealed by first-principles molecular dynamics and real-time time-dependent density functional theory simulations, accompanied with experimental confirmation. An important structural feature at the interface, TiN anchoring, for a broad group of all-organic dyes on TiO2 is inferred from energetics, vibrational recognition, and electronic data. This fact is contrary to the usual assumption; however, it optimizes electronic level alignment and photoelectron injection dynamics, greatly contributing to the observed efficiency improvement in all-organic cyanoacrylate dye sensitized solar cells.


Published in:
Advanced Functional Materials, 23, 4, 424-429
Year:
2013
Publisher:
Weinheim, Wiley-Blackwell
ISSN:
1616-301X
Keywords:
Laboratories:




 Record created 2013-03-28, last modified 2018-09-13


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