Atomic-scale quantification of charge densities in two-dimensional materials
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 fiel...
| Main Authors: | , , , , , , , , , , , , , , |
|---|---|
| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2018
|
| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/89912 http://hdl.handle.net/10220/46424 |
| _version_ | 1811678187966431232 |
|---|---|
| author | Müller-Caspary, Knut Duchamp, Martial Rösner, Malte Migunov, Vadim Winkler, Florian Yang, Hao Huth, Martin Ritz, Robert Simson, Martin Ihle, Sebastian Soltau, Heike Wehling, Tim Dunin-Borkowski, Rafal E. Van Aert, Sandra Rosenauer, Andreas |
| author2 | School of Materials Science & Engineering |
| author_facet | School of Materials Science & Engineering Müller-Caspary, Knut Duchamp, Martial Rösner, Malte Migunov, Vadim Winkler, Florian Yang, Hao Huth, Martin Ritz, Robert Simson, Martin Ihle, Sebastian Soltau, Heike Wehling, Tim Dunin-Borkowski, Rafal E. Van Aert, Sandra Rosenauer, Andreas |
| author_sort | Müller-Caspary, Knut |
| collection | NTU |
| description | 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. |
| first_indexed | 2024-10-01T02:49:17Z |
| format | Journal Article |
| id | ntu-10356/89912 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T02:49:17Z |
| publishDate | 2018 |
| record_format | dspace |
| spelling | ntu-10356/899122023-07-14T15:46:21Z Atomic-scale quantification of charge densities in two-dimensional materials Müller-Caspary, Knut Duchamp, Martial Rösner, Malte Migunov, Vadim Winkler, Florian Yang, Hao Huth, Martin Ritz, Robert Simson, Martin Ihle, Sebastian Soltau, Heike Wehling, Tim Dunin-Borkowski, Rafal E. Van Aert, Sandra Rosenauer, Andreas School of Materials Science & Engineering Transition-metal Dichalcogenide Monolayer Films DRNTU::Engineering::Materials 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. Published version 2018-10-25T04:07:09Z 2019-12-06T17:36:26Z 2018-10-25T04:07:09Z 2019-12-06T17:36:26Z 2018 Journal Article Müller-Caspary, K., Duchamp, M., Rösner, M., Migunov, V., Winkler, F., Yang, H., . . . Rosenauer, A. (2018). Atomic-scale quantification of charge densities in two-dimensional materials. Physical Review B, 98(12), 121408-. doi:10.1103/PhysRevB.98.121408 2469-9950 https://hdl.handle.net/10356/89912 http://hdl.handle.net/10220/46424 10.1103/PhysRevB.98.121408 en Physical Review B © 2018 American Physical Society (APS). This paper was published in Physical Review B and is made available as an electronic reprint (preprint) with permission of American Physical Society (APS). The published version is available at: [http://dx.doi.org/10.1103/PhysRevB.98.121408]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. 5 p. application/pdf |
| spellingShingle | Transition-metal Dichalcogenide Monolayer Films DRNTU::Engineering::Materials Müller-Caspary, Knut Duchamp, Martial Rösner, Malte Migunov, Vadim Winkler, Florian Yang, Hao Huth, Martin Ritz, Robert Simson, Martin Ihle, Sebastian Soltau, Heike Wehling, Tim Dunin-Borkowski, Rafal E. Van Aert, Sandra Rosenauer, Andreas Atomic-scale quantification of charge densities in two-dimensional materials |
| title | Atomic-scale quantification of charge densities in two-dimensional materials |
| title_full | Atomic-scale quantification of charge densities in two-dimensional materials |
| title_fullStr | Atomic-scale quantification of charge densities in two-dimensional materials |
| title_full_unstemmed | Atomic-scale quantification of charge densities in two-dimensional materials |
| title_short | Atomic-scale quantification of charge densities in two-dimensional materials |
| title_sort | atomic scale quantification of charge densities in two dimensional materials |
| topic | Transition-metal Dichalcogenide Monolayer Films DRNTU::Engineering::Materials |
| url | https://hdl.handle.net/10356/89912 http://hdl.handle.net/10220/46424 |
| work_keys_str_mv | AT mullercasparyknut atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT duchampmartial atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT rosnermalte atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT migunovvadim atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT winklerflorian atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT yanghao atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT huthmartin atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT ritzrobert atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT simsonmartin atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT ihlesebastian atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT soltauheike atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT wehlingtim atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT duninborkowskirafale atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT vanaertsandra atomicscalequantificationofchargedensitiesintwodimensionalmaterials AT rosenauerandreas atomicscalequantificationofchargedensitiesintwodimensionalmaterials |