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Resolving Site-Specific Energy Levels of Small-Molecule Donor-Acceptor Heterostructures Close to Metal Contacts

The active material of optoelectronic devices must accommodate for contacts which serve to collect or inject the charge carriers. It is the purpose of this work to find out to which extent properties of organic optoelectronic layers change close to metal contacts compared to known properties of bulk...

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Autores principales: Benhnia, Amani, Watanabe, Shinta, Tuerhong, Rouzhaji, Nakaya, Masato, Onoe, Jun, Bucher, Jean-Pierre
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8234413/
https://www.ncbi.nlm.nih.gov/pubmed/34203037
http://dx.doi.org/10.3390/nano11061618
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author Benhnia, Amani
Watanabe, Shinta
Tuerhong, Rouzhaji
Nakaya, Masato
Onoe, Jun
Bucher, Jean-Pierre
author_facet Benhnia, Amani
Watanabe, Shinta
Tuerhong, Rouzhaji
Nakaya, Masato
Onoe, Jun
Bucher, Jean-Pierre
author_sort Benhnia, Amani
collection PubMed
description The active material of optoelectronic devices must accommodate for contacts which serve to collect or inject the charge carriers. It is the purpose of this work to find out to which extent properties of organic optoelectronic layers change close to metal contacts compared to known properties of bulk materials. Bottom-up fabrication capabilities of model interfaces under ultrahigh vacuum and single-atom low temperature (LT)-STM spectroscopy with density functional theory (DFT) calculations are used to detect the spatial modifications of electronic states such as frontier-orbitals at interfaces. The system under consideration is made of a silver substrate covered with a blend of C(60) and ZnPc molecules of a few monolayers. When C(60) and ZnPc are separately adsorbed on Ag(111), they show distinct spectroscopic features in STM. However, when C(60) is added to the ZnPc monolayer, it shows scanning tunneling spectra similar to ZnPc, revealing a strong interaction of C(60) with the ZnPc induced by the substrate. DFT calculations on a model complex confirm the strong hybridization of C(60) with ZnPc layer upon adsorption on Ag(111), thus highlighting the role of boundary layers where the donor-acceptor character is strongly perturbed. The calculation also reveals a significant charge transfer from the Ag to the complex that is likely responsible for a downward shift of the molecular LUMO in agreement with the experiment.
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spelling pubmed-82344132021-06-27 Resolving Site-Specific Energy Levels of Small-Molecule Donor-Acceptor Heterostructures Close to Metal Contacts Benhnia, Amani Watanabe, Shinta Tuerhong, Rouzhaji Nakaya, Masato Onoe, Jun Bucher, Jean-Pierre Nanomaterials (Basel) Article The active material of optoelectronic devices must accommodate for contacts which serve to collect or inject the charge carriers. It is the purpose of this work to find out to which extent properties of organic optoelectronic layers change close to metal contacts compared to known properties of bulk materials. Bottom-up fabrication capabilities of model interfaces under ultrahigh vacuum and single-atom low temperature (LT)-STM spectroscopy with density functional theory (DFT) calculations are used to detect the spatial modifications of electronic states such as frontier-orbitals at interfaces. The system under consideration is made of a silver substrate covered with a blend of C(60) and ZnPc molecules of a few monolayers. When C(60) and ZnPc are separately adsorbed on Ag(111), they show distinct spectroscopic features in STM. However, when C(60) is added to the ZnPc monolayer, it shows scanning tunneling spectra similar to ZnPc, revealing a strong interaction of C(60) with the ZnPc induced by the substrate. DFT calculations on a model complex confirm the strong hybridization of C(60) with ZnPc layer upon adsorption on Ag(111), thus highlighting the role of boundary layers where the donor-acceptor character is strongly perturbed. The calculation also reveals a significant charge transfer from the Ag to the complex that is likely responsible for a downward shift of the molecular LUMO in agreement with the experiment. MDPI 2021-06-20 /pmc/articles/PMC8234413/ /pubmed/34203037 http://dx.doi.org/10.3390/nano11061618 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Benhnia, Amani
Watanabe, Shinta
Tuerhong, Rouzhaji
Nakaya, Masato
Onoe, Jun
Bucher, Jean-Pierre
Resolving Site-Specific Energy Levels of Small-Molecule Donor-Acceptor Heterostructures Close to Metal Contacts
title Resolving Site-Specific Energy Levels of Small-Molecule Donor-Acceptor Heterostructures Close to Metal Contacts
title_full Resolving Site-Specific Energy Levels of Small-Molecule Donor-Acceptor Heterostructures Close to Metal Contacts
title_fullStr Resolving Site-Specific Energy Levels of Small-Molecule Donor-Acceptor Heterostructures Close to Metal Contacts
title_full_unstemmed Resolving Site-Specific Energy Levels of Small-Molecule Donor-Acceptor Heterostructures Close to Metal Contacts
title_short Resolving Site-Specific Energy Levels of Small-Molecule Donor-Acceptor Heterostructures Close to Metal Contacts
title_sort resolving site-specific energy levels of small-molecule donor-acceptor heterostructures close to metal contacts
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8234413/
https://www.ncbi.nlm.nih.gov/pubmed/34203037
http://dx.doi.org/10.3390/nano11061618
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