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Effects of the capping ligands, linkers and oxide surface on the electron injection mechanism of copper sulfide quantum dot-sensitized solar cells

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Abstract

Quantum dot-sensitized solar cells, QDSCs, are a clean and effective alternative to fossil fuels to reduce CO2 emissions. However, the different components that constitute the QDSCs and the difficulty of isolating experimentally their effects on the performance of the whole system slow down the development of more efficient devices. In this work, DFT calculations are combined with a bottom-up approach to differentiate the effect of each component on the electronic structure and absorption spectra. First, Cu2S QDs were built including a U parameter to effectively describe the localization of electrons. The effect of capping agents is addressed using ligands with different electron-donating/withdrawing groups. The role of linkers and their adsorption on the oxide surface are also examined. Finally, we propose a main indirect electron injection mechanism based on the position of the peaks of the spectra.

Graphical abstract: Effects of the capping ligands, linkers and oxide surface on the electron injection mechanism of copper sulfide quantum dot-sensitized solar cells

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Publication details

The article was received on 17 Feb 2017, accepted on 29 Apr 2017 and first published on 05 May 2017


Article type: Paper
DOI: 10.1039/C7CP01076A
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Effects of the capping ligands, linkers and oxide surface on the electron injection mechanism of copper sulfide quantum dot-sensitized solar cells

    J. A. Suárez, J. J. Plata, A. M. Márquez and J. Fdez. Sanz, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01076A

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