With the aim to identify charge transfer channels underlying device development and operation, X-Ray Photoelectron Spectroscopy (XPS), Near-Edge X-Ray Absorption Fine Structure (NEXAFS), and Resonant Photoelectron Spectroscopy (ResPES) have been employed to characterize a novel heterointerface obtained by the controlled evaporation of a Nickel Phthalocyanine (NiPc) monolayer on a single layer of Graphene (Gr) on SiC substrate. Indeed, the Gr-NiPc interface could be a promising candidate for different applications in the field of photonics, optoelectronics, and sensing, provided that clear information on the charge transfer mechanisms at the Gr-NiPc interface can be obtained. The analysis of the spectroscopic data has shown the effective functionalization and the horizontally-flat disposition of the NiPc complexes over the Gr layer. With this geometry, the main intermolecular interaction experienced by the NiPc species is the coupling with the Gr substrate, through π-symmetry orbitals, as revealed by the different behaviour of the valence band photoemission at resonance with the N K-edge and Ni L3-edge. These results have been supported by the analysis of density functional theory (DFT) calculations, that allowed for a rationalization of the experimental data, showing that charge transfer at the interface occurs from the doubly degenerate eg LUMO orbital, involving mainly N and C (pyrrole ring) pz states, to the holes in the p-doped graphene layer.

Casotto, A., Drera, G., Perilli, D., Freddi, S., Pagliara, S., Zanotti, M., Schio, L., Verdini, A., Floreano, L., Di Valentin, C., Sangaletti, L. E., π-Orbital mediated charge transfer channels in a monolayer Gr-NiPc heterointerface unveiled by soft X-ray electron spectroscopies and DFT calculations, <<NANOSCALE>>, 2022; 14 (36): 13166-13177. [doi:10.1039/d2nr02647c] [https://hdl.handle.net/10807/227678]

π-Orbital mediated charge transfer channels in a monolayer Gr-NiPc heterointerface unveiled by soft X-ray electron spectroscopies and DFT calculations

Casotto, Andrea;Drera, Giovanni;Freddi, Sonia;Pagliara, Stefania;Zanotti, Michele;Sangaletti, Luigi Ermenegildo
2022

Abstract

With the aim to identify charge transfer channels underlying device development and operation, X-Ray Photoelectron Spectroscopy (XPS), Near-Edge X-Ray Absorption Fine Structure (NEXAFS), and Resonant Photoelectron Spectroscopy (ResPES) have been employed to characterize a novel heterointerface obtained by the controlled evaporation of a Nickel Phthalocyanine (NiPc) monolayer on a single layer of Graphene (Gr) on SiC substrate. Indeed, the Gr-NiPc interface could be a promising candidate for different applications in the field of photonics, optoelectronics, and sensing, provided that clear information on the charge transfer mechanisms at the Gr-NiPc interface can be obtained. The analysis of the spectroscopic data has shown the effective functionalization and the horizontally-flat disposition of the NiPc complexes over the Gr layer. With this geometry, the main intermolecular interaction experienced by the NiPc species is the coupling with the Gr substrate, through π-symmetry orbitals, as revealed by the different behaviour of the valence band photoemission at resonance with the N K-edge and Ni L3-edge. These results have been supported by the analysis of density functional theory (DFT) calculations, that allowed for a rationalization of the experimental data, showing that charge transfer at the interface occurs from the doubly degenerate eg LUMO orbital, involving mainly N and C (pyrrole ring) pz states, to the holes in the p-doped graphene layer.
2022
Inglese
Casotto, A., Drera, G., Perilli, D., Freddi, S., Pagliara, S., Zanotti, M., Schio, L., Verdini, A., Floreano, L., Di Valentin, C., Sangaletti, L. E., π-Orbital mediated charge transfer channels in a monolayer Gr-NiPc heterointerface unveiled by soft X-ray electron spectroscopies and DFT calculations, <<NANOSCALE>>, 2022; 14 (36): 13166-13177. [doi:10.1039/d2nr02647c] [https://hdl.handle.net/10807/227678]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10807/227678
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