{"publication_identifier":{"issn":["1613-6810","1613-6829"]},"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","year":"2024","user_id":"16199","department":[{"_id":"15"},{"_id":"296"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"642"},{"_id":"286"},{"_id":"429"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","publisher":"Wiley","language":[{"iso":"eng"}],"author":[{"first_name":"Maja","full_name":"Groll, Maja","last_name":"Groll"},{"last_name":"Bürger","full_name":"Bürger, Julius","first_name":"Julius","id":"46952"},{"last_name":"Caltzidis","full_name":"Caltzidis, Ioannis","first_name":"Ioannis"},{"id":"85353","first_name":"Klaus D.","full_name":"Jöns, Klaus D.","last_name":"Jöns"},{"orcid":"0000-0002-2717-5076","id":"468","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt"},{"full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","id":"171"},{"id":"20797","first_name":"Jörg K. N.","last_name":"Lindner","full_name":"Lindner, Jörg K. N."}],"publication_status":"published","publication":"Small","_id":"54868","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>","short":"M. Groll, J. Bürger, I. Caltzidis, K.D. Jöns, W.G. Schmidt, U. Gerstmann, J.K.N. Lindner, Small (2024).","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>","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>.","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} }"},"abstract":[{"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>","lang":"eng"}],"date_created":"2024-06-24T09:46:25Z","project":[{"_id":"53","grant_number":"231447078","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"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168","grant_number":"231447078"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","date_updated":"2024-06-24T09:52:13Z","doi":"10.1002/smll.202311635"}