The electronic properties of a prototype system suitable for dye-sensitized solar cell applications are investigated both experimentally and theoretically by means of electron spectroscopies (high-resolution electron energy loss spectroscopy, HREELS, and ultraviolet and X-ray photoemission spectroscopies, UPS and XPS) and first-principles density functional theory (DFT)-based calculations. The comparison of HREELS and UPS data with the DFT results allows the microscopic description of electronic structure modifications upon interface formation, and provides a quantitative evaluation of the ionization energy and electron affinity changes induced by functionalization: these variations can be associated to the electric dipole of the functional species and, thus, to the formation of an interface dipole layer.

Nitrocatechol/ZnO Interface: The Role of Dipole in a Dye/Metal-Oxide Model System / Arnaud, Gaelle Francoise; DE RENZI, Valentina; DEL PENNINO, Umberto; Biagi, Roberto; Corradini, Valdis; Calzolari, Arrigo; Ruini, Alice; A., Catellani. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - STAMPA. - 118(2014), pp. 3910-3917.

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