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Atomic-scale quantification of charge densities in two-dimensional materials

Knut Müller-Caspary, Martial Duchamp, Malte Rösner, Vadim Migunov, Florian Winkler, Hao Yang, Martin Huth, Robert Ritz, Martin Simson, Sebastian Ihle, Heike Soltau, Tim Wehling, Rafal E. Dunin-Borkowski, Sandra Van Aert, and Andreas Rosenauer
Phys. Rev. B 98, 121408(R) – Published 24 September 2018
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Abstract

The charge density is among the most fundamental solid state properties determining bonding, electrical characteristics, and adsorption or catalysis at surfaces. While atomic-scale charge densities have as yet been retrieved by solid state theory, we demonstrate both charge density and electric field mapping across a mono-/bilayer boundary in 2D MoS2 by momentum-resolved scanning transmission electron microscopy. Based on consistency of the four-dimensional experimental data, statistical parameter estimation and dynamical electron scattering simulations using strain-relaxed supercells, we are able to identify an AA-type bilayer stacking and charge depletion at the Mo-terminated layer edge.

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  • Received 9 May 2018

DOI:https://doi.org/10.1103/PhysRevB.98.121408

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Knut Müller-Caspary1,2,3,*, Martial Duchamp3,4, Malte Rösner5,6,7, Vadim Migunov3, Florian Winkler3, Hao Yang7, Martin Huth8, Robert Ritz8, Martin Simson8, Sebastian Ihle8, Heike Soltau8, Tim Wehling5,6, Rafal E. Dunin-Borkowski3, Sandra Van Aert1, and Andreas Rosenauer2

  • 1EMAT, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium
  • 2IFP, Universität Bremen, Otto-Hahn-Allee 1, 28359 Bremen, Germany
  • 3Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons and Peter Grünberg Institute, Forschungszentrum Jülich, 52425 Jülich, Germany
  • 4School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Singapore
  • 5ITP, Universität Bremen, Otto-Hahn-Allee 1, 28359 Bremen, Germany
  • 6BCCMS, Universität Bremen, Am Fallturm 1, 28359 Bremen, Germany
  • 7Department of Physics and Astronomy, University of Southern California, Los Angeles, California 90089-0484, USA
  • 8PNDetector GmbH, Otto-Hahn-Ring 6, 81739 München, Germany

  • *Corresponding author: k.mueller-caspary@fz-juelich.de

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Issue

Vol. 98, Iss. 12 — 15 September 2018

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