This title appears in the Scientific Report : 2017 

Quantitative agreement between electron-optical phase images of WSe2 and simulations based on electrostatic potentials that include bonding effects
Borghardt, Sven (Corresponding author)
Winkler, Florian / Zanolli, Z. / Verstraete, M. J. / Barthel, Juri / Tavabi, A. H. / Dunin-Borkowski, Rafal / Kardynal, Beata
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
Physical review letters, 118 (2017) 8, S. 086101
College Park, Md. APS 2017
10.1103/PhysRevLett.118.086101
Journal Article
Novel materials for nanoelectronics and spintronics: first principle investigation.
First principle calculations of transition metal dichalcogenides for spin-optoelectronics
Controlling Collective States
OpenAccess
OpenAccess
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.
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.