Multi-orbital charge transfer at highly oriented organic/metal interfaces

Giovanni Zamborlini (), Daniel Lüftner, Zhijing Feng, Bernd Kollmann, Peter Puschnig, Carlo Dri, Mirko Panighel, Giovanni Di Santo, Andrea Goldoni, Giovanni Comelli, Matteo Jugovac, Vitaliy Feyer () and Claus Michael Schneider
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Giovanni Zamborlini: Forschungszentrum Jülich GmbH
Daniel Lüftner: Karl-Franzens-Universität Graz, NAWI Graz
Zhijing Feng: University of Trieste
Bernd Kollmann: Karl-Franzens-Universität Graz, NAWI Graz
Peter Puschnig: Karl-Franzens-Universität Graz, NAWI Graz
Carlo Dri: University of Trieste
Mirko Panighel: Elettra—Sincrotrone Trieste
Giovanni Di Santo: Elettra—Sincrotrone Trieste
Andrea Goldoni: Elettra—Sincrotrone Trieste
Giovanni Comelli: University of Trieste
Matteo Jugovac: Forschungszentrum Jülich GmbH
Vitaliy Feyer: Forschungszentrum Jülich GmbH
Claus Michael Schneider: Forschungszentrum Jülich GmbH

Nature Communications, 2017, vol. 8, issue 1, 1-8

Abstract: Abstract The molecule–substrate interaction plays a key role in charge injection organic-based devices. Charge transfer at molecule–metal interfaces strongly affects the overall physical and magnetic properties of the system, and ultimately the device performance. Here, we report theoretical and experimental evidence of a pronounced charge transfer involving nickel tetraphenyl porphyrin molecules adsorbed on Cu(100). The exceptional charge transfer leads to filling of the higher unoccupied orbitals up to LUMO+3. As a consequence of this strong interaction with the substrate, the porphyrin’s macrocycle sits very close to the surface, forcing the phenyl ligands to bend upwards. Due to this adsorption configuration, scanning tunneling microscopy cannot reliably probe the states related to the macrocycle. We demonstrate that photoemission tomography can instead access the Ni-TPP macrocycle electronic states and determine the reordering and filling of the LUMOs upon adsorption, thereby confirming the remarkable charge transfer predicted by density functional theory calculations.

Date: 2017
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DOI: 10.1038/s41467-017-00402-0

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