---
_id: '54868'
abstract:
- lang: eng
  text: <jats:title>Abstract</jats:title><jats:p>Most properties of solid materials
    are defined by their internal electric field and charge density distributions
    which so far are difficult to measure with high spatial resolution. Especially
    for 2D materials, the atomic electric fields influence the optoelectronic properties.
    In this study, the atomic‐scale electric field and charge density distribution
    of WSe<jats:sub>2</jats:sub> bi‐ and trilayers are revealed using an emerging
    microscopy technique, differential phase contrast (DPC) imaging in scanning transmission
    electron microscopy (STEM). For pristine material, a higher positive charge density
    located at the selenium atomic columns compared to the tungsten atomic columns
    is obtained and tentatively explained by a coherent scattering effect. Furthermore,
    the change in the electric field distribution induced by a missing selenium atomic
    column is investigated. A characteristic electric field distribution in the vicinity
    of the defect with locally reduced magnitudes compared to the pristine lattice
    is observed. This effect is accompanied by a considerable inward relaxation of
    the surrounding lattice, which according to first principles DFT calculation is
    fully compatible with a missing column of Se atoms. This shows that DPC imaging,
    as an electric field sensitive technique, provides additional and remarkable information
    to the otherwise only structural analysis obtained with conventional STEM imaging.</jats:p>
article_type: original
author:
- first_name: Maja
  full_name: Groll, Maja
  last_name: Groll
- first_name: Julius
  full_name: Bürger, Julius
  id: '46952'
  last_name: Bürger
- first_name: Ioannis
  full_name: Caltzidis, Ioannis
  id: '87911'
  last_name: Caltzidis
- first_name: Klaus D.
  full_name: Jöns, Klaus D.
  id: '85353'
  last_name: Jöns
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: Jörg K. N.
  full_name: Lindner, Jörg K. N.
  id: '20797'
  last_name: Lindner
citation:
  ama: Groll M, Bürger J, Caltzidis I, et al. DFT‐Assisted Investigation of the Electric
    Field and Charge Density Distribution of Pristine and Defective 2D WSe<sub>2</sub>
    by Differential Phase Contrast Imaging. <i>Small</i>. Published online 2024. doi:<a
    href="https://doi.org/10.1002/smll.202311635">10.1002/smll.202311635</a>
  apa: Groll, M., Bürger, J., Caltzidis, I., Jöns, K. D., Schmidt, W. G., Gerstmann,
    U., &#38; Lindner, J. K. N. (2024). DFT‐Assisted Investigation of the Electric
    Field and Charge Density Distribution of Pristine and Defective 2D WSe<sub>2</sub>
    by Differential Phase Contrast Imaging. <i>Small</i>. <a href="https://doi.org/10.1002/smll.202311635">https://doi.org/10.1002/smll.202311635</a>
  bibtex: '@article{Groll_Bürger_Caltzidis_Jöns_Schmidt_Gerstmann_Lindner_2024, title={DFT‐Assisted
    Investigation of the Electric Field and Charge Density Distribution of Pristine
    and Defective 2D WSe<sub>2</sub> by Differential Phase Contrast Imaging}, DOI={<a
    href="https://doi.org/10.1002/smll.202311635">10.1002/smll.202311635</a>}, journal={Small},
    publisher={Wiley}, author={Groll, Maja and Bürger, Julius and Caltzidis, Ioannis
    and Jöns, Klaus D. and Schmidt, Wolf Gero and Gerstmann, Uwe and Lindner, Jörg
    K. N.}, year={2024} }'
  chicago: Groll, Maja, Julius Bürger, Ioannis Caltzidis, Klaus D. Jöns, Wolf Gero
    Schmidt, Uwe Gerstmann, and Jörg K. N. Lindner. “DFT‐Assisted Investigation of
    the Electric Field and Charge Density Distribution of Pristine and Defective 2D
    WSe<sub>2</sub> by Differential Phase Contrast Imaging.” <i>Small</i>, 2024. <a
    href="https://doi.org/10.1002/smll.202311635">https://doi.org/10.1002/smll.202311635</a>.
  ieee: 'M. Groll <i>et al.</i>, “DFT‐Assisted Investigation of the Electric Field
    and Charge Density Distribution of Pristine and Defective 2D WSe<sub>2</sub> by
    Differential Phase Contrast Imaging,” <i>Small</i>, 2024, doi: <a href="https://doi.org/10.1002/smll.202311635">10.1002/smll.202311635</a>.'
  mla: Groll, Maja, et al. “DFT‐Assisted Investigation of the Electric Field and Charge
    Density Distribution of Pristine and Defective 2D WSe<sub>2</sub> by Differential
    Phase Contrast Imaging.” <i>Small</i>, Wiley, 2024, doi:<a href="https://doi.org/10.1002/smll.202311635">10.1002/smll.202311635</a>.
  short: M. Groll, J. Bürger, I. Caltzidis, K.D. Jöns, W.G. Schmidt, U. Gerstmann,
    J.K.N. Lindner, Small (2024).
date_created: 2024-06-24T09:46:25Z
date_updated: 2025-12-05T13:39:01Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '642'
- _id: '286'
- _id: '429'
- _id: '230'
- _id: '27'
- _id: '35'
- _id: '169'
doi: 10.1002/smll.202311635
language:
- iso: eng
project:
- _id: '53'
  name: 'TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden
    Konzepten zu funktionellen Strukturen'
- _id: '54'
  name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '55'
  name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '166'
  name: 'TRR 142 - A11: TRR 142 - Subproject A11'
- _id: '168'
  name: 'TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften
    von Lithiumniobat (B07*)'
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Small
publication_identifier:
  issn:
  - 1613-6810
  - 1613-6829
publication_status: published
publisher: Wiley
status: public
title: DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution
  of Pristine and Defective 2D WSe<sub>2</sub> by Differential Phase Contrast Imaging
type: journal_article
user_id: '16199'
year: '2024'
...