【摘 要】
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This work reports a theoretical study concerning the effects of different anchoring groups(carboxylic,hydroxamic,and phosphoric anchors)on the optical properties and electron-hole quantum dynamics in
【机 构】
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Institute of Theoretical Chemistry,State Key Laboratory of Theoretical and Computational Chemistry,J
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This work reports a theoretical study concerning the effects of different anchoring groups(carboxylic,hydroxamic,and phosphoric anchors)on the optical properties and electron-hole quantum dynamics in DSSC.TDDFT calculation revealed that the dye with hydroxamate anchor has the better light-harvesting efficiency in virtue of its red-shifted and stronger absorption peak.A quantum-mechanical description of the electron-hole charge separation and interfacial electron transfer,including the underlying nuclear motion effects,was presented for the dyes with different anchoring groups.Simulations showed that the electron-hole Coulomb coupling and thermal nuclear motion considerably regulate charge separation and interfacial electron transfer.In addition,we also found that the hydroxamate can be a promising anchoring group with respect to the carboxylic and phosphoric anchors in terms of the time-scale and extent of electron injection.
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