Modeling Dye-Sensitized Solar Cells: From Theory to
Experiment
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Abstract
Density functional theory (DFT) and
time-dependent DFT are useful
computational approaches frequently used in the dye-sensitized solar
cell (DSSC) community in order to analyze experimental results and
to clarify the elementary processes involved in the working principles
of these devices. Indeed, despite these significant contributions,
these methods can provide insights that go well beyond a purely descriptive
aim, especially when suitable computational approaches and methodologies
for interpreting and validating the computational outcomes are developed.
In the present contribution, the possibility of using recently developed
computational approaches to design and interpret the macroscopic behavior
of DSSCs is exemplified by the study of the performances of three
new TiO<sub>2</sub>-based DSSCs making use of organic dyes, all belonging
to the expanded pyridinium family
