Metallic states by angular dependence in 2H-MoS2 slabs
•Moiré Patterns from HRTEM in 2H-MoS2 are caused due to rotation between two slabs at (0001) c-axis.•DFT calculations reflect a transition from semiconductor to metallic state when are rotating.•Semiconductor to metallic is reversible as indicated by band structure calculations. Angular dependence o...
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| Veröffentlicht in: | Computational materials science 2014-03, Vol.84, p.18-22 |
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| creator | Ramos, Manuel A. Chianelli, Russell Enriquez-Carrejo, Jose Luis Gonzalez, Gabriel A. Berhault, Gilles |
| description | •Moiré Patterns from HRTEM in 2H-MoS2 are caused due to rotation between two slabs at (0001) c-axis.•DFT calculations reflect a transition from semiconductor to metallic state when are rotating.•Semiconductor to metallic is reversible as indicated by band structure calculations.
Angular dependence of layered 2H-MoS2 crystallites has been studied by High Resolution Transmission Electron Microscopy (HRTEM) and Density Functional Theory (DFT) revealing the presence of metallic states. Honeycomb-like structures were observed on HRTEM which corresponds to 2H-MoS2 slabs rotating from each other by about 12° with respect to the stacking direction along the c-axis. DFT calculations demonstrated a rapid transition from a semiconductor state to a metallic state near 10° of rotation. Further analysis of the band structure in range of 0° |
| doi_str_mv | 10.1016/j.commatsci.2013.11.038 |
| format | Article |
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Angular dependence of layered 2H-MoS2 crystallites has been studied by High Resolution Transmission Electron Microscopy (HRTEM) and Density Functional Theory (DFT) revealing the presence of metallic states. Honeycomb-like structures were observed on HRTEM which corresponds to 2H-MoS2 slabs rotating from each other by about 12° with respect to the stacking direction along the c-axis. DFT calculations demonstrated a rapid transition from a semiconductor state to a metallic state near 10° of rotation. Further analysis of the band structure in range of 0°<θ<90° indicates a reversal state from metallic to semiconductor when rotation reaches 90°.</description><identifier>ISSN: 0927-0256</identifier><identifier>EISSN: 1879-0801</identifier><identifier>DOI: 10.1016/j.commatsci.2013.11.038</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Band structure ; Band structure of solids ; Catalysis ; Chemical Sciences ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Crystallites ; Density functional theory ; Electron states ; Environment and Society ; Environmental Sciences ; Exact sciences and technology ; HRTEM ; Mathematical analysis ; Metal-insulator transitions and other electronic transitions ; Metallic ; Molybdenum disulfide ; MoS2 ; Physics ; Rotating ; Semiconductor ; Semiconductors ; Slabs ; Stacking</subject><ispartof>Computational materials science, 2014-03, Vol.84, p.18-22</ispartof><rights>2013</rights><rights>2015 INIST-CNRS</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c412t-a1ad555dfd3a8f67dc5a732436202b73e9deed783aee80c384a4a0acfb7ef57f3</citedby><cites>FETCH-LOGICAL-c412t-a1ad555dfd3a8f67dc5a732436202b73e9deed783aee80c384a4a0acfb7ef57f3</cites><orcidid>0000-0003-4424-3541</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.commatsci.2013.11.038$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>230,314,780,784,885,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=28351836$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://hal.science/hal-01057394$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Ramos, Manuel A.</creatorcontrib><creatorcontrib>Chianelli, Russell</creatorcontrib><creatorcontrib>Enriquez-Carrejo, Jose Luis</creatorcontrib><creatorcontrib>Gonzalez, Gabriel A.</creatorcontrib><creatorcontrib>Berhault, Gilles</creatorcontrib><title>Metallic states by angular dependence in 2H-MoS2 slabs</title><title>Computational materials science</title><description>•Moiré Patterns from HRTEM in 2H-MoS2 are caused due to rotation between two slabs at (0001) c-axis.•DFT calculations reflect a transition from semiconductor to metallic state when are rotating.•Semiconductor to metallic is reversible as indicated by band structure calculations.
Angular dependence of layered 2H-MoS2 crystallites has been studied by High Resolution Transmission Electron Microscopy (HRTEM) and Density Functional Theory (DFT) revealing the presence of metallic states. Honeycomb-like structures were observed on HRTEM which corresponds to 2H-MoS2 slabs rotating from each other by about 12° with respect to the stacking direction along the c-axis. DFT calculations demonstrated a rapid transition from a semiconductor state to a metallic state near 10° of rotation. Further analysis of the band structure in range of 0°<θ<90° indicates a reversal state from metallic to semiconductor when rotation reaches 90°.</description><subject>Band structure</subject><subject>Band structure of solids</subject><subject>Catalysis</subject><subject>Chemical Sciences</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Crystallites</subject><subject>Density functional theory</subject><subject>Electron states</subject><subject>Environment and Society</subject><subject>Environmental Sciences</subject><subject>Exact sciences and technology</subject><subject>HRTEM</subject><subject>Mathematical analysis</subject><subject>Metal-insulator transitions and other electronic transitions</subject><subject>Metallic</subject><subject>Molybdenum disulfide</subject><subject>MoS2</subject><subject>Physics</subject><subject>Rotating</subject><subject>Semiconductor</subject><subject>Semiconductors</subject><subject>Slabs</subject><subject>Stacking</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNqFkE1LAzEURYMoWD9-g7MRdDFjXjIzySyLqBUqLtR1eE3eaEo6U5Op4L93Sku3rh48zr0XDmNXwAvgUN8tC9uvVjgk6wvBQRYABZf6iE1AqybnmsMxm_BGqJyLqj5lZykt-ZhstJiw-oUGDMHbLA04UMoWvxl2n5uAMXO0ps5RZynzXSZm-Uv_JrIUcJEu2EmLIdHl_p6zj8eH9_tZPn99er6fznNbghhyBHRVVbnWSdRtrZytUElRylpwsVCSGkfklJZIpLmVusQSOdp2oaitVCvP2e2u9wuDWUe_wvhrevRmNp2b7Y8Dr5Rsyh8Y2Zsdu47994bSYFY-WQoBO-o3yUBdCsmFVnJE1Q61sU8pUnvoBm62Vs3SHKyarVUDYEarY_J6P4LJYmgjdtanQ1xoWYGW9chNdxyNdn48RTM2bVU6H8kOxvX-360_epGQGQ</recordid><startdate>20140301</startdate><enddate>20140301</enddate><creator>Ramos, Manuel A.</creator><creator>Chianelli, Russell</creator><creator>Enriquez-Carrejo, Jose Luis</creator><creator>Gonzalez, Gabriel A.</creator><creator>Berhault, Gilles</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0003-4424-3541</orcidid></search><sort><creationdate>20140301</creationdate><title>Metallic states by angular dependence in 2H-MoS2 slabs</title><author>Ramos, Manuel A. ; 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Angular dependence of layered 2H-MoS2 crystallites has been studied by High Resolution Transmission Electron Microscopy (HRTEM) and Density Functional Theory (DFT) revealing the presence of metallic states. Honeycomb-like structures were observed on HRTEM which corresponds to 2H-MoS2 slabs rotating from each other by about 12° with respect to the stacking direction along the c-axis. DFT calculations demonstrated a rapid transition from a semiconductor state to a metallic state near 10° of rotation. Further analysis of the band structure in range of 0°<θ<90° indicates a reversal state from metallic to semiconductor when rotation reaches 90°.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.commatsci.2013.11.038</doi><tpages>5</tpages><orcidid>https://orcid.org/0000-0003-4424-3541</orcidid></addata></record> |
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| ispartof | Computational materials science, 2014-03, Vol.84, p.18-22 |
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| source | ScienceDirect Journals (5 years ago - present) |
| subjects | Band structure Band structure of solids Catalysis Chemical Sciences Condensed matter: electronic structure, electrical, magnetic, and optical properties Crystallites Density functional theory Electron states Environment and Society Environmental Sciences Exact sciences and technology HRTEM Mathematical analysis Metal-insulator transitions and other electronic transitions Metallic Molybdenum disulfide MoS2 Physics Rotating Semiconductor Semiconductors Slabs Stacking |
| title | Metallic states by angular dependence in 2H-MoS2 slabs |
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