This title appears in the Scientific Report :
2017
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevLett.118.086101 in citations.
Please use the identifier: http://hdl.handle.net/2128/13899 in citations.
Quantitative agreement between electron-optical phase images of WSe2 and simulations based on electrostatic potentials that include bonding effects
Quantitative agreement between electron-optical phase images of WSe2 and simulations based on electrostatic potentials that include bonding effects
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 experime...
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Personal Name(s): | Borghardt, Sven (Corresponding author) |
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Winkler, Florian / Zanolli, Z. / Verstraete, M. J. / Barthel, Juri / Tavabi, A. H. / Dunin-Borkowski, Rafal / Kardynal, Beata | |
Contributing Institute: |
JARA - HPC; JARA-HPC Physik Nanoskaliger Systeme; ER-C-1 Materialwissenschaft u. Werkstofftechnik; ER-C-2 Quanten-Theorie der Materialien; PGI-1 Mikrostrukturforschung; PGI-5 Halbleiter-Nanoelektronik; PGI-9 |
Published in: | Physical review letters, 118 (2017) 8, S. 086101 |
Imprint: |
College Park, Md.
APS
2017
|
DOI: |
10.1103/PhysRevLett.118.086101 |
PubMed ID: |
28282203 |
Document Type: |
Journal Article |
Research Program: |
Novel materials for nanoelectronics and spintronics: first principle investigation. First principle calculations of transition metal dichalcogenides for spin-optoelectronics Controlling Collective States |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/13899 in citations.
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. |