On the Electronic Structure of 2H-MoS<sub>2</sub>: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM
We present a systematic density functional theory study to determine the electronic structure of bending 2H-MoS<sub>2</sub> layers up to 75° using information from in-situ nanoindentation TEM observations. The results from HOMO/LUMO and density of states plots indicate a metallic transit...
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MDPI AG
2022-09-01
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| Online Access: | https://www.mdpi.com/1996-1944/15/19/6732 |
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| author | Manuel Ramos Oscar A. López-Galán Javier Polanco Miguel José-Yacamán |
| author_facet | Manuel Ramos Oscar A. López-Galán Javier Polanco Miguel José-Yacamán |
| author_sort | Manuel Ramos |
| collection | DOAJ |
| description | We present a systematic density functional theory study to determine the electronic structure of bending 2H-MoS<sub>2</sub> layers up to 75° using information from in-situ nanoindentation TEM observations. The results from HOMO/LUMO and density of states plots indicate a metallic transition from the typical semiconducting phase, near Fermi energy level (<i>E<sub>F</sub></i>) as a function of bending, which can mainly occur due to bending curvatures inducing a stretching and contracting of sulfur-sulfur chemical bonds located mostly over basal (001)-plane; furthermore, molybdenum ions play a major role in such transitions due to reallocation of their metallic <i>d</i>-character orbitals and the creation of “<i>free electrons</i>”, possibly having an overlap between Mo<sub>-dx</sub><sup>2</sup><sub>-y</sub><sup>2</sup> and Mo<sub>dz</sub><sup>2</sup> orbitals. This research on the metallic transition of 2H-MoS<sub>2</sub> allows us to understand the high catalytic activity for MoS<sub>2</sub> nanostructures as extensively reported in the literature. |
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| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T21:31:20Z |
| publishDate | 2022-09-01 |
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| series | Materials |
| spelling | doaj.art-51dfa079711a43ae96fb76006d4af6f62023-11-23T20:55:53ZengMDPI AGMaterials1996-19442022-09-011519673210.3390/ma15196732On the Electronic Structure of 2H-MoS<sub>2</sub>: Correlating DFT Calculations and In-Situ Mechanical Bending on TEMManuel Ramos0Oscar A. López-Galán1Javier Polanco2Miguel José-Yacamán3Departamento de Física y Matemáticas, Instituto de Ingeniería y Tecnología, Universidad Autónoma de Ciudad Juárez, Edificio G-301A, 450 Avenida del Charro, Ciudad Juárez 32310, Chihuahua, MexicoDepartamento de Física y Matemáticas, Instituto de Ingeniería y Tecnología, Universidad Autónoma de Ciudad Juárez, Edificio G-301A, 450 Avenida del Charro, Ciudad Juárez 32310, Chihuahua, MexicoDepartamento de Física y Matemáticas, Instituto de Ingeniería y Tecnología, Universidad Autónoma de Ciudad Juárez, Edificio G-301A, 450 Avenida del Charro, Ciudad Juárez 32310, Chihuahua, MexicoApplied Physics and Materials Science Department and Center for Material Interfaces Research and Applications (MIRA), Northern Arizona University, Flagstaff, AZ 86011, USAWe present a systematic density functional theory study to determine the electronic structure of bending 2H-MoS<sub>2</sub> layers up to 75° using information from in-situ nanoindentation TEM observations. The results from HOMO/LUMO and density of states plots indicate a metallic transition from the typical semiconducting phase, near Fermi energy level (<i>E<sub>F</sub></i>) as a function of bending, which can mainly occur due to bending curvatures inducing a stretching and contracting of sulfur-sulfur chemical bonds located mostly over basal (001)-plane; furthermore, molybdenum ions play a major role in such transitions due to reallocation of their metallic <i>d</i>-character orbitals and the creation of “<i>free electrons</i>”, possibly having an overlap between Mo<sub>-dx</sub><sup>2</sup><sub>-y</sub><sup>2</sup> and Mo<sub>dz</sub><sup>2</sup> orbitals. This research on the metallic transition of 2H-MoS<sub>2</sub> allows us to understand the high catalytic activity for MoS<sub>2</sub> nanostructures as extensively reported in the literature.https://www.mdpi.com/1996-1944/15/19/6732MoS<sub>2</sub>band structureisosurfaceDFTHOMOLUMO |
| spellingShingle | Manuel Ramos Oscar A. López-Galán Javier Polanco Miguel José-Yacamán On the Electronic Structure of 2H-MoS<sub>2</sub>: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM Materials MoS<sub>2</sub> band structure isosurface DFT HOMO LUMO |
| title | On the Electronic Structure of 2H-MoS<sub>2</sub>: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM |
| title_full | On the Electronic Structure of 2H-MoS<sub>2</sub>: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM |
| title_fullStr | On the Electronic Structure of 2H-MoS<sub>2</sub>: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM |
| title_full_unstemmed | On the Electronic Structure of 2H-MoS<sub>2</sub>: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM |
| title_short | On the Electronic Structure of 2H-MoS<sub>2</sub>: Correlating DFT Calculations and In-Situ Mechanical Bending on TEM |
| title_sort | on the electronic structure of 2h mos sub 2 sub correlating dft calculations and in situ mechanical bending on tem |
| topic | MoS<sub>2</sub> band structure isosurface DFT HOMO LUMO |
| url | https://www.mdpi.com/1996-1944/15/19/6732 |
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