期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 2, 期 7, 页码 813-817出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz200191u
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资金
- DEISA Consortium
- EU [RI-031513, RI-222919]
- IIT-SEED [HELYOS]
- FP7-ENERGY [ESCORT - 261920]
Dye-sensitized solar cells (DSCs) represent a valuable, efficient, and low-cost alternative to conventional semiconductor photovoltaic devices. A deeper understanding of the dye/semiconductor heterointerface and of the dye-sensitized semiconductor/electrolyte interactions are fundamental for further progress in DSC technology. Here we report an ab initio molecular dynamics simulation of a dye-sensitized TiO2 heterointerface immersed in an explicit water environment for an efficient organic dye, followed by TDDFT excited state calculations of the coupled dye/semiconductor/solvent system. This new computational protocol and the extended model system allows us to gain unprecedented insight into the excited state changes occurring for the solvated dye-sensitized heterointerface at room temperature, and to provide an atomistic picture of water-mediated dye desorption.
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