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

被引：6

作者：

Casotto, Andrea ^{[1
,2
,3
]}

Drera, Giovanni ^{[1
,2
]}

Perilli, Daniele ^{[4
]}

Freddi, Sonia ^{[1
,2
,5
]}

Pagliara, Stefania ^{[1
,2
]}

Zanotti, Michele ^{[1
,2
]}

Schio, Luca ^{[6
]}

Verdini, Alberto ^{[6
]}

Floreano, Luca ^{[6
]}

Di Valentin, Cristiana ^{[4
]}

Sangaletti, Luigi ^{[1
,2
]}

机构：

[1] Univ Cattolica Sacro Cuore, I LAMP, Via Garzetta 48, I-25133 Brescia, Italy

[2] Univ Cattolica Sacro Cuore, Dipartimento Matemat & Fis, Via Garzetta 48, I-25133 Brescia, Italy

[3] Univ Notre Dame, Dept Chem & Biochem, Notre Dame, IN 46556 USA

[4] Univ Milano Bicocca, Dipartimento Sci Mat, Via R Cozzi 55, I-20125 Milan, Italy

[5] Katholieke Univ Leuven, Div Mol Imaging & Photon, Dept Chem, Celestijnenlaan 200F, B-3001 Leuven, Belgium

[6] CNR IOM, Lab TASC, Ss 14 Km 163-5, I-34149 Trieste, Italy

来源：

NANOSCALE | 2022年 / 14卷 / 36期

关键词：

METAL PHTHALOCYANINES; XPS CHARACTERIZATION; THIN-FILMS; AB-INITIO; GRAPHENE; DENSITY; ABSORPTION; HYBRID; GRAPHENE/SIC(0001); SPECTRA;

D O I：

10.1039/d2nr02647c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 pi-symmetry orbitals, as revealed by the different behaviour of the valence band photoemission at resonance with the N K-edge and Ni L-3-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 e(g) LUMO orbital, involving mainly N and C (pyrrole ring) p(z) states, to the holes in the p-doped graphene layer.

引用

页码：13166 / 13177

页数：12