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Hexacene on Cu(110) and Ag(110): Influence of the Substrate on Molecular Orientation and Interfacial Charge Transfer

[Image: see text] Hexacene, composed of six linearly fused benzene rings, is an organic semiconductor material with superior electronic properties. The fundamental understanding of the electronic and chemical properties is prerequisite to any possible application in devices. We investigate the orien...

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Autores principales: Sättele, Marie S., Windischbacher, Andreas, Greulich, Katharina, Egger, Larissa, Haags, Anja, Kirschner, Hans, Ovsyannikov, Ruslan, Giangrisostomi, Erika, Gottwald, Alexander, Richter, Mathias, Soubatch, Serguei, Tautz, F. Stefan, Ramsey, Michael G., Puschnig, Peter, Koller, Georg, Bettinger, Holger F., Chassé, Thomas, Peisert, Heiko
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8935373/
https://www.ncbi.nlm.nih.gov/pubmed/35330758
http://dx.doi.org/10.1021/acs.jpcc.2c00081
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author Sättele, Marie S.
Windischbacher, Andreas
Greulich, Katharina
Egger, Larissa
Haags, Anja
Kirschner, Hans
Ovsyannikov, Ruslan
Giangrisostomi, Erika
Gottwald, Alexander
Richter, Mathias
Soubatch, Serguei
Tautz, F. Stefan
Ramsey, Michael G.
Puschnig, Peter
Koller, Georg
Bettinger, Holger F.
Chassé, Thomas
Peisert, Heiko
author_facet Sättele, Marie S.
Windischbacher, Andreas
Greulich, Katharina
Egger, Larissa
Haags, Anja
Kirschner, Hans
Ovsyannikov, Ruslan
Giangrisostomi, Erika
Gottwald, Alexander
Richter, Mathias
Soubatch, Serguei
Tautz, F. Stefan
Ramsey, Michael G.
Puschnig, Peter
Koller, Georg
Bettinger, Holger F.
Chassé, Thomas
Peisert, Heiko
author_sort Sättele, Marie S.
collection PubMed
description [Image: see text] Hexacene, composed of six linearly fused benzene rings, is an organic semiconductor material with superior electronic properties. The fundamental understanding of the electronic and chemical properties is prerequisite to any possible application in devices. We investigate the orientation and interface properties of highly ordered hexacene monolayers on Ag(110) and Cu(110) with X-ray photoemission spectroscopy (XPS), photoemission orbital tomography (POT), X-ray absorption spectroscopy (XAS), low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and density functional theory (DFT). We find pronounced differences in the structural arrangement of the molecules and the electronic properties at the metal/organic interfaces for the two substrates. While on Cu(110) the molecules adsorb with their long molecular axis parallel to the high symmetry substrate direction, on Ag(110), hexacene adsorbs in an azimuthally slightly rotated geometry with respect to the metal rows of the substrate. In both cases, molecular planes are oriented parallel to the substrate. A pronounced charge transfer from both substrates to different molecular states affects the effective charge of different C atoms of the molecule. Through analysis of experimental and theoretical data, we found out that on Ag(110) the LUMO of the molecule is occupied through charge transfer from the metal, whereas on Cu(110) even the LUMO+1 receives a charge. Interface dipoles are determined to a large extent by the push-back effect, which are also found to differ significantly between 6A/Ag(110) and 6A/Cu(110).
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spelling pubmed-89353732022-03-22 Hexacene on Cu(110) and Ag(110): Influence of the Substrate on Molecular Orientation and Interfacial Charge Transfer Sättele, Marie S. Windischbacher, Andreas Greulich, Katharina Egger, Larissa Haags, Anja Kirschner, Hans Ovsyannikov, Ruslan Giangrisostomi, Erika Gottwald, Alexander Richter, Mathias Soubatch, Serguei Tautz, F. Stefan Ramsey, Michael G. Puschnig, Peter Koller, Georg Bettinger, Holger F. Chassé, Thomas Peisert, Heiko J Phys Chem C Nanomater Interfaces [Image: see text] Hexacene, composed of six linearly fused benzene rings, is an organic semiconductor material with superior electronic properties. The fundamental understanding of the electronic and chemical properties is prerequisite to any possible application in devices. We investigate the orientation and interface properties of highly ordered hexacene monolayers on Ag(110) and Cu(110) with X-ray photoemission spectroscopy (XPS), photoemission orbital tomography (POT), X-ray absorption spectroscopy (XAS), low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and density functional theory (DFT). We find pronounced differences in the structural arrangement of the molecules and the electronic properties at the metal/organic interfaces for the two substrates. While on Cu(110) the molecules adsorb with their long molecular axis parallel to the high symmetry substrate direction, on Ag(110), hexacene adsorbs in an azimuthally slightly rotated geometry with respect to the metal rows of the substrate. In both cases, molecular planes are oriented parallel to the substrate. A pronounced charge transfer from both substrates to different molecular states affects the effective charge of different C atoms of the molecule. Through analysis of experimental and theoretical data, we found out that on Ag(110) the LUMO of the molecule is occupied through charge transfer from the metal, whereas on Cu(110) even the LUMO+1 receives a charge. Interface dipoles are determined to a large extent by the push-back effect, which are also found to differ significantly between 6A/Ag(110) and 6A/Cu(110). American Chemical Society 2022-03-07 2022-03-17 /pmc/articles/PMC8935373/ /pubmed/35330758 http://dx.doi.org/10.1021/acs.jpcc.2c00081 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Sättele, Marie S.
Windischbacher, Andreas
Greulich, Katharina
Egger, Larissa
Haags, Anja
Kirschner, Hans
Ovsyannikov, Ruslan
Giangrisostomi, Erika
Gottwald, Alexander
Richter, Mathias
Soubatch, Serguei
Tautz, F. Stefan
Ramsey, Michael G.
Puschnig, Peter
Koller, Georg
Bettinger, Holger F.
Chassé, Thomas
Peisert, Heiko
Hexacene on Cu(110) and Ag(110): Influence of the Substrate on Molecular Orientation and Interfacial Charge Transfer
title Hexacene on Cu(110) and Ag(110): Influence of the Substrate on Molecular Orientation and Interfacial Charge Transfer
title_full Hexacene on Cu(110) and Ag(110): Influence of the Substrate on Molecular Orientation and Interfacial Charge Transfer
title_fullStr Hexacene on Cu(110) and Ag(110): Influence of the Substrate on Molecular Orientation and Interfacial Charge Transfer
title_full_unstemmed Hexacene on Cu(110) and Ag(110): Influence of the Substrate on Molecular Orientation and Interfacial Charge Transfer
title_short Hexacene on Cu(110) and Ag(110): Influence of the Substrate on Molecular Orientation and Interfacial Charge Transfer
title_sort hexacene on cu(110) and ag(110): influence of the substrate on molecular orientation and interfacial charge transfer
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8935373/
https://www.ncbi.nlm.nih.gov/pubmed/35330758
http://dx.doi.org/10.1021/acs.jpcc.2c00081
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