First principles study of nearly strain-free Ni/WSe2 and Ni/MoS2 interfaces
Metal/transition metal dichalcogenide interfaces are the subject of active research, in part because they provide various possibilities for interplay of electronic and magnetic properties with potential device applications. Here, we present results of our first principles calculations of nearly stra...
Gespeichert in:
| Veröffentlicht in: | Journal of physics. Condensed matter 2021-10, Vol.33 (42) |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | 42 |
| container_start_page | |
| container_title | Journal of physics. Condensed matter |
| container_volume | 33 |
| creator | Stollenwerk, Andrew J Stuelke, Lukas Margaryan, Lilit Kidd, Timothy E Lukashev, Pavel V |
| description | Metal/transition metal dichalcogenide interfaces are the subject of active research, in part because they provide various possibilities for interplay of electronic and magnetic properties with potential device applications. Here, we present results of our first principles calculations of nearly strain-free Ni/WSe2 and Ni/MoS2 interfaces in thin-film geometry. It is shown that while both the WSe2 and MoS2 layers adjacent to Ni undergo metallic transition, the layers farther from the interface remain semiconducting. In addition, a moderate value of spin-polarization is induced on interfacial WSe2 and MoS2 layers. At the same time, the electronic and magnetic properties of Ni are nearly unaffected by the presence of WSe2 and MoS2, except a small reduction of magnetic moment at the interfacial Ni atoms. Furthermore, these results can be used as a reference for experimental efforts on epitaxial metal/transition metal dichalcogenide heterostructures, with potential application in modern magnetic storage devices. |
| doi_str_mv | 10.1088/1361-648X/ac1881 |
| format | Article |
| fullrecord | <record><control><sourceid>iop_osti_</sourceid><recordid>TN_cdi_osti_scitechconnect_1864820</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>cmac1881</sourcerecordid><originalsourceid>FETCH-LOGICAL-i223t-96c500b8daf6d963094456691e9246cc9aefee6283b31ae3bed5270a072c099c3</originalsourceid><addsrcrecordid>eNptkEtLAzEQgIMoWKt3j8GLF9fmtWlylGJVrHqooreQZmcxpWaXJD303zdLxZMwMA8-hpkPoUtKbilRakK5pJUU6mtiHVWKHqHR3-gYjYiueaW0EqfoLKU1IUQoLkboee5jyriPPjjfbyDhlLfNDnctDmDjZlf6aH2o2giAX_3kcwkM29AM9Uu3ZNiHDLG1DtI5OmntJsHFbx6jj_n9--yxWrw9PM3uFpVnjOdKS1cTslKNbWWjJSdaiFpKTUEzIZ3TFloAyRRfcWqBr6Cp2ZRYMmWOaO34GF0d9nYpe5Ocz-C-XRcCuGyoKh8zUqDrA-S73qy7bQzlJON-DOdGsBLlBmr6pi3kzT8kJWbwagaJZpBoDl75HnTeaQI</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>First principles study of nearly strain-free Ni/WSe2 and Ni/MoS2 interfaces</title><source>IOP Publishing Journals</source><source>Institute of Physics (IOP) Journals - HEAL-Link</source><creator>Stollenwerk, Andrew J ; Stuelke, Lukas ; Margaryan, Lilit ; Kidd, Timothy E ; Lukashev, Pavel V</creator><creatorcontrib>Stollenwerk, Andrew J ; Stuelke, Lukas ; Margaryan, Lilit ; Kidd, Timothy E ; Lukashev, Pavel V ; Univ. of Northern Iowa, Cedar Falls, IA (United States)</creatorcontrib><description>Metal/transition metal dichalcogenide interfaces are the subject of active research, in part because they provide various possibilities for interplay of electronic and magnetic properties with potential device applications. Here, we present results of our first principles calculations of nearly strain-free Ni/WSe2 and Ni/MoS2 interfaces in thin-film geometry. It is shown that while both the WSe2 and MoS2 layers adjacent to Ni undergo metallic transition, the layers farther from the interface remain semiconducting. In addition, a moderate value of spin-polarization is induced on interfacial WSe2 and MoS2 layers. At the same time, the electronic and magnetic properties of Ni are nearly unaffected by the presence of WSe2 and MoS2, except a small reduction of magnetic moment at the interfacial Ni atoms. Furthermore, these results can be used as a reference for experimental efforts on epitaxial metal/transition metal dichalcogenide heterostructures, with potential application in modern magnetic storage devices.</description><identifier>ISSN: 0953-8984</identifier><identifier>EISSN: 1361-648X</identifier><identifier>DOI: 10.1088/1361-648X/ac1881</identifier><identifier>CODEN: JCOMEL</identifier><language>eng</language><publisher>United States: IOP Publishing</publisher><subject>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ; density functional calculations ; density functional theory ; DFT ; dichalcogenide ; interfaces ; layered materials ; magnetism ; thin film ; transition metal dichalcogenide</subject><ispartof>Journal of physics. Condensed matter, 2021-10, Vol.33 (42)</ispartof><rights>2021 IOP Publishing Ltd</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0001-7083-1182 ; 0000-0002-2551-5954 ; 0000000208199400 ; 0000000170831182 ; 0000000225515954</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://iopscience.iop.org/article/10.1088/1361-648X/ac1881/pdf$$EPDF$$P50$$Giop$$H</linktopdf><link.rule.ids>230,314,776,780,881,27901,27902,53821,53868</link.rule.ids><backlink>$$Uhttps://www.osti.gov/servlets/purl/1864820$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Stollenwerk, Andrew J</creatorcontrib><creatorcontrib>Stuelke, Lukas</creatorcontrib><creatorcontrib>Margaryan, Lilit</creatorcontrib><creatorcontrib>Kidd, Timothy E</creatorcontrib><creatorcontrib>Lukashev, Pavel V</creatorcontrib><creatorcontrib>Univ. of Northern Iowa, Cedar Falls, IA (United States)</creatorcontrib><title>First principles study of nearly strain-free Ni/WSe2 and Ni/MoS2 interfaces</title><title>Journal of physics. Condensed matter</title><addtitle>JPhysCM</addtitle><addtitle>J. Phys.: Condens. Matter</addtitle><description>Metal/transition metal dichalcogenide interfaces are the subject of active research, in part because they provide various possibilities for interplay of electronic and magnetic properties with potential device applications. Here, we present results of our first principles calculations of nearly strain-free Ni/WSe2 and Ni/MoS2 interfaces in thin-film geometry. It is shown that while both the WSe2 and MoS2 layers adjacent to Ni undergo metallic transition, the layers farther from the interface remain semiconducting. In addition, a moderate value of spin-polarization is induced on interfacial WSe2 and MoS2 layers. At the same time, the electronic and magnetic properties of Ni are nearly unaffected by the presence of WSe2 and MoS2, except a small reduction of magnetic moment at the interfacial Ni atoms. Furthermore, these results can be used as a reference for experimental efforts on epitaxial metal/transition metal dichalcogenide heterostructures, with potential application in modern magnetic storage devices.</description><subject>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</subject><subject>density functional calculations</subject><subject>density functional theory</subject><subject>DFT</subject><subject>dichalcogenide</subject><subject>interfaces</subject><subject>layered materials</subject><subject>magnetism</subject><subject>thin film</subject><subject>transition metal dichalcogenide</subject><issn>0953-8984</issn><issn>1361-648X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNptkEtLAzEQgIMoWKt3j8GLF9fmtWlylGJVrHqooreQZmcxpWaXJD303zdLxZMwMA8-hpkPoUtKbilRakK5pJUU6mtiHVWKHqHR3-gYjYiueaW0EqfoLKU1IUQoLkboee5jyriPPjjfbyDhlLfNDnctDmDjZlf6aH2o2giAX_3kcwkM29AM9Uu3ZNiHDLG1DtI5OmntJsHFbx6jj_n9--yxWrw9PM3uFpVnjOdKS1cTslKNbWWjJSdaiFpKTUEzIZ3TFloAyRRfcWqBr6Cp2ZRYMmWOaO34GF0d9nYpe5Ocz-C-XRcCuGyoKh8zUqDrA-S73qy7bQzlJON-DOdGsBLlBmr6pi3kzT8kJWbwagaJZpBoDl75HnTeaQI</recordid><startdate>20211020</startdate><enddate>20211020</enddate><creator>Stollenwerk, Andrew J</creator><creator>Stuelke, Lukas</creator><creator>Margaryan, Lilit</creator><creator>Kidd, Timothy E</creator><creator>Lukashev, Pavel V</creator><general>IOP Publishing</general><scope>OIOZB</scope><scope>OTOTI</scope><orcidid>https://orcid.org/0000-0001-7083-1182</orcidid><orcidid>https://orcid.org/0000-0002-2551-5954</orcidid><orcidid>https://orcid.org/0000000208199400</orcidid><orcidid>https://orcid.org/0000000170831182</orcidid><orcidid>https://orcid.org/0000000225515954</orcidid></search><sort><creationdate>20211020</creationdate><title>First principles study of nearly strain-free Ni/WSe2 and Ni/MoS2 interfaces</title><author>Stollenwerk, Andrew J ; Stuelke, Lukas ; Margaryan, Lilit ; Kidd, Timothy E ; Lukashev, Pavel V</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-i223t-96c500b8daf6d963094456691e9246cc9aefee6283b31ae3bed5270a072c099c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</topic><topic>density functional calculations</topic><topic>density functional theory</topic><topic>DFT</topic><topic>dichalcogenide</topic><topic>interfaces</topic><topic>layered materials</topic><topic>magnetism</topic><topic>thin film</topic><topic>transition metal dichalcogenide</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Stollenwerk, Andrew J</creatorcontrib><creatorcontrib>Stuelke, Lukas</creatorcontrib><creatorcontrib>Margaryan, Lilit</creatorcontrib><creatorcontrib>Kidd, Timothy E</creatorcontrib><creatorcontrib>Lukashev, Pavel V</creatorcontrib><creatorcontrib>Univ. of Northern Iowa, Cedar Falls, IA (United States)</creatorcontrib><collection>OSTI.GOV - Hybrid</collection><collection>OSTI.GOV</collection><jtitle>Journal of physics. Condensed matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Stollenwerk, Andrew J</au><au>Stuelke, Lukas</au><au>Margaryan, Lilit</au><au>Kidd, Timothy E</au><au>Lukashev, Pavel V</au><aucorp>Univ. of Northern Iowa, Cedar Falls, IA (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First principles study of nearly strain-free Ni/WSe2 and Ni/MoS2 interfaces</atitle><jtitle>Journal of physics. Condensed matter</jtitle><stitle>JPhysCM</stitle><addtitle>J. Phys.: Condens. Matter</addtitle><date>2021-10-20</date><risdate>2021</risdate><volume>33</volume><issue>42</issue><issn>0953-8984</issn><eissn>1361-648X</eissn><coden>JCOMEL</coden><abstract>Metal/transition metal dichalcogenide interfaces are the subject of active research, in part because they provide various possibilities for interplay of electronic and magnetic properties with potential device applications. Here, we present results of our first principles calculations of nearly strain-free Ni/WSe2 and Ni/MoS2 interfaces in thin-film geometry. It is shown that while both the WSe2 and MoS2 layers adjacent to Ni undergo metallic transition, the layers farther from the interface remain semiconducting. In addition, a moderate value of spin-polarization is induced on interfacial WSe2 and MoS2 layers. At the same time, the electronic and magnetic properties of Ni are nearly unaffected by the presence of WSe2 and MoS2, except a small reduction of magnetic moment at the interfacial Ni atoms. Furthermore, these results can be used as a reference for experimental efforts on epitaxial metal/transition metal dichalcogenide heterostructures, with potential application in modern magnetic storage devices.</abstract><cop>United States</cop><pub>IOP Publishing</pub><doi>10.1088/1361-648X/ac1881</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0001-7083-1182</orcidid><orcidid>https://orcid.org/0000-0002-2551-5954</orcidid><orcidid>https://orcid.org/0000000208199400</orcidid><orcidid>https://orcid.org/0000000170831182</orcidid><orcidid>https://orcid.org/0000000225515954</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0953-8984 |
| ispartof | Journal of physics. Condensed matter, 2021-10, Vol.33 (42) |
| issn | 0953-8984 1361-648X |
| language | eng |
| recordid | cdi_osti_scitechconnect_1864820 |
| source | IOP Publishing Journals; Institute of Physics (IOP) Journals - HEAL-Link |
| subjects | CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY density functional calculations density functional theory DFT dichalcogenide interfaces layered materials magnetism thin film transition metal dichalcogenide |
| title | First principles study of nearly strain-free Ni/WSe2 and Ni/MoS2 interfaces |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-05T16%3A23%3A48IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-iop_osti_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=First%20principles%20study%20of%20nearly%20strain-free%20Ni/WSe2%20and%20Ni/MoS2%20interfaces&rft.jtitle=Journal%20of%20physics.%20Condensed%20matter&rft.au=Stollenwerk,%20Andrew%20J&rft.aucorp=Univ.%20of%20Northern%20Iowa,%20Cedar%20Falls,%20IA%20(United%20States)&rft.date=2021-10-20&rft.volume=33&rft.issue=42&rft.issn=0953-8984&rft.eissn=1361-648X&rft.coden=JCOMEL&rft_id=info:doi/10.1088/1361-648X/ac1881&rft_dat=%3Ciop_osti_%3Ecmac1881%3C/iop_osti_%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true |