SCHEDULED MAINTENANCE
Modeling charge recombination in dye-sensitized solar cells using first-principles electron dynamics: effects of structural modification†
Abstract
We have performed real-time excited state simulations of electron injection and charge recombination at a dye/semiconductor interface within the framework of time-dependent density functional theory (TDDFT). We found that by inserting a phenyl ring into the organic dye, the charge recombination rate is slowed down by about four times, while the injection rate keeps almost the same. This introduces a drastic increase in the energy conversion efficiency by several folds, in agreement with experimental observations. Quantum simulations thus provide a new way to understand the role of the dye's building blocks and offer new strategies to optimize individual energy transfer steps for improving the efficiency in renewable energy applications.
Please wait while we load your content...
