What Makes Hydroxamate a Promising Anchoring Group in Dye-Sensitized Solar Cells? Insights from Theoretical Investigation.
We report, from a theoretical point of view, the first comparative study between the highly water-stable hydroxamate and the widely used carboxylate, in addition to the robust phosphate anchors. Theoretical calculations reveal that hydroxamate would be better for photoabsorption. A quantum dynamics description of the interfacial electron transfer (IET), including the underlying nuclear motion effect, is presented. We find that both hydroxamate and carboxylate would have efficient IET character; for phosphate the injection time is significantly longer (several hundred femtoseconds). We also verified that the symmetry of the geometry of the anchoring group plays important roles in the electronic charge delocalization. We conclude that hydroxamate can be a promising anchoring group, as compared to carboxylate and phosphate, due to its better photoabsorption and comparable IET time scale as well as the experimental advantage of water stability. We expect the implications of these findings to be relevant for the design of more efficient anchoring groups for dye-sensitized solar cell (DSSC) application.
†Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, People's Republic of China.
Wei
W
Li
‡Department of Physics, Universidade Federal de Santa Catarina, Florianopolis, Santa Catarina 88040-900, Brazil.
Luis G C
LG
Rego
†Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, People's Republic of China.
Fu-Quan
FQ
Bai
†Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, People's Republic of China.
Jian
J
Wang
†Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, People's Republic of China.
Ran
R
Jia
†Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, People's Republic of China.
Li-Ming
LM
Xie
†Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, People's Republic of China.
Hong-Xing
HX
Zhang
DSSC; anchoring groups; nuclear dynamics; optical properties; quantum dynamics