Journal Article

FZJ-2019-02538

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Fully Atomistic Understanding of the Electronic and Optical Properties of a Prototypical Doped Charge-Transfer Interface

Baby, A. ; Gruenewald, M. ; Zwick, C. ; Otto, F. ; Forker, R. ; van Straaten, G. ; Franke, M.FZJ* ; Stadtmüller, B. ; Kumpf, C.FZJ* ; Brivio, G. P. ; Fratesi, G. ; Fritz, T. ; Zojer, E. (Corresponding author)

2017
Soc. Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/22046  doi:10.1021/acsnano.7b05828

Abstract: The current study generates profound atomistic insights into doping-induced changes of the optical and electronic properties of the prototypical PTCDA/Ag(111) interface. For doping K atoms are used, as KxPTCDA/Ag(111) has the distinct advantage of forming well-defined stoichiometric phases. To arrive at a conclusive, unambiguous, and fully atomistic understanding of the interface properties, we combine state-of-the-art density-functional theory calculations with optical differential reflectance data, photoelectron spectra, and X-ray standing wave measurements. In combination with the full structural characterization of the KxPTCDA/Ag(111) interface by low-energy electron diffraction and scanning tunneling microscopy experiments (ACS Nano 2016, 10, 2365–2374), the present comprehensive study provides access to a fully characterized reference system for a well-defined metal–organic interface in the presence of dopant atoms, which can serve as an ideal benchmark for future research and applications. The combination of the employed complementary techniques allows us to understand the peculiarities of the optical spectra of K2PTCDA/Ag(111) and their counterintuitive similarity to those of neutral PTCDA layers. They also clearly describe the transition from a metallic character of the (pristine) adsorbed PTCDA layer on Ag(111) to a semiconducting state upon doping, which is the opposite of the effect (degenerate) doping usually has on semiconducting materials. All experimental and theoretical efforts also unanimously reveal a reduced electronic coupling between the adsorbate and the substrate, which goes hand in hand with an increasing adsorption distance of the PTCDA molecules caused by a bending of their carboxylic oxygens away from the substrate and toward the potassium atoms.

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Contributing Institute(s):

1. Funktionale Nanostrukturen an Oberflächen (PGI-3)

Research Program(s):

1. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Free to read ; IF >= 10 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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