Ultraviolet and X-ray photoelectron spectroscopies in combi- nation with density functional theory (DFT) calculations were used to study the change in the work function (Φ) of graphene, supported by quartz, as induced by adsorption of hexaazatriphenylene−hexacarbonitrile (HATCN). Near edge X-ray absorption fine structure spectroscopy (NEXAFS) and DFT modeling show that a molecular-density-dependent reorientation of HATCN from a planar to a vertically inclined adsorption geometry occurs upon increasing surface coverage. This, in conjunction with the orientation- dependent magnitude of the interface dipole, allows one to explain the evolution of graphene Φ from 4.5 eV up to 5.7 eV, rendering the molecularly modified graphene-on-quartz a highly suitable hole injection electrode.
Tuning the Work Function of Graphene-on-Quartz with a High Weight Molecular Acceptor / C., Christodoulou; A., Giannakopoulos; M. V., Nardi; G., Ligorio; M., Oehzelt; L., Chen; Pasquali, Luca; M., Timpel; A., Giglia; S., Nannarone; P., Norman; M., Linares; K., Parvez; K., Müllen; D., Beljonne; N., Koch. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - STAMPA. - 118:(2014), pp. 4784-4790. [10.1021/jp4122408]
Tuning the Work Function of Graphene-on-Quartz with a High Weight Molecular Acceptor
PASQUALI, Luca;
2014
Abstract
Ultraviolet and X-ray photoelectron spectroscopies in combi- nation with density functional theory (DFT) calculations were used to study the change in the work function (Φ) of graphene, supported by quartz, as induced by adsorption of hexaazatriphenylene−hexacarbonitrile (HATCN). Near edge X-ray absorption fine structure spectroscopy (NEXAFS) and DFT modeling show that a molecular-density-dependent reorientation of HATCN from a planar to a vertically inclined adsorption geometry occurs upon increasing surface coverage. This, in conjunction with the orientation- dependent magnitude of the interface dipole, allows one to explain the evolution of graphene Φ from 4.5 eV up to 5.7 eV, rendering the molecularly modified graphene-on-quartz a highly suitable hole injection electrode.
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