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., et al. (2022). π-Orbital mediated charge transfer channels in a monolayer Gr-NiPc heterointerface unveiled by soft X-ray electron spectroscopies and DFT calculations. NANOSCALE, 14(36), 13166-13177 [10.1039/d2nr02647c].

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

Perilli, Daniele;Di Valentin, Cristiana;
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.
Articolo in rivista - Articolo scientifico
XPS, ResPES, DFT, Phtalocyanine, graphene, charge transfer
English
13166
13177
12
Casotto, A., Drera, G., Perilli, D., Freddi, S., Pagliara, S., Zanotti, M., et al. (2022). π-Orbital mediated charge transfer channels in a monolayer Gr-NiPc heterointerface unveiled by soft X-ray electron spectroscopies and DFT calculations. NANOSCALE, 14(36), 13166-13177 [10.1039/d2nr02647c].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/396143
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