Journal Article

FZJ-2017-01504

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Quantitative agreement between electron-optical phase images of WSe2 and simulations based on electrostatic potentials that include bonding effects

Borghardt, S. (Corresponding author)FZJ* ; Winkler, F.FZJ* ; Zanolli, Z.FZJ* ; Verstraete, M. J. ; Barthel, J.FZJ* ; Tavabi, A. H.FZJ* ; Dunin-Borkowski, R.FZJ* ; Kardynal, B.FZJ*

2017
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/13899  doi:10.1103/PhysRevLett.118.086101

Abstract: The quantitative analysis of electron-optical phase images recorded using off-axis electron holography often relies on the use of computer simulations of electron propagation through a sample. However, simulations that make use of the independent atom approximation are known to overestimate experimental phase shifts by approximately 10%, as they neglect bonding effects. Here, we compare experimental and simulated phase images for few-layer WSe2. We show that a combination of pseudopotentials and all-electron density functional theory calculations can be used to obtain accurate mean electron phases, as well as improved atomic-resolution spatial distribution of the electron phase. The comparison demonstrates a perfect contrast match between experimental and simulated atomic-resolution phase images for a sample of precisely known thickness. The low computational cost of this approach makes it suitable for the analysis of large electronic systems, including defects, substitutional atoms, and material interfaces.

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Contributing Institute(s):

1. Halbleiter-Nanoelektronik (PGI-9)
2. Mikrostrukturforschung (PGI-5)
3. Quanten-Theorie der Materialien (PGI-1)
4. Materialwissenschaft u. Werkstofftechnik (ER-C-2)
5. Physik Nanoskaliger Systeme (ER-C-1)
6. JARA - HPC (JARA-HPC)

Research Program(s):

1. 524 - Controlling Collective States (POF3-524) (POF3-524)
2. First principle calculations of transition metal dichalcogenides for spin-optoelectronics (jpgi90_20150501) (jpgi90_20150501)
3. Novel materials for nanoelectronics and spintronics: first principle investigation. (jias16_20141101) (jias16_20141101)

Appears in the scientific report 2017

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF >= 5 ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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