2017-06-162017-06-162017Amaya Suárez, J., Plata Ramos, J.J., Márquez Cruz, .M. y Fernández Sanz, J. (2017). Effects of the capping ligands, linkers and oxide surface in the electron injection mechanism of copper sulfide Quantum Dots sensitized solar cells. Physical Chemistry Chemical Physics, 19, 14580-.1463-9076http://hdl.handle.net/11441/61305Because of the different components that constitute a quantum dots solar cells, QDSCs, and the difficulty of experimentally isolate the effect of each of them on the adsorption spectra of the system, we have modeled different Cu2S QDSCs models by means of DFT. A bottom-up approach can differentiate the effect of each component in the electronic structure and absorption spectra. First, Cu2S QDs were built including a U parameter to effectively describe the localization of the electrons. The effect of the capping agents was addressed using ligands with different electron- donating/- withdrawing groups. The role of the linkers and their adsorption of the surface of the oxide were also examined. Finally, we proposed a main indirect electron injection mechanism based on the position of the peaks of the spectra.application/pdfengAttribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/articleinfo:eu-repo/semantics/openAccesshttp://dx.doi.org/10.1039/c7cp01076a