Effects of interfacial alignments on the stability of graphene on Ru(0001) substrate
Structure and electronic properties of two-dimensional materials could be tuned by interfacial misfit or orientation angles. However, graphene grown on Ru(0001) substrate usually shows stable moiré superlattice with a periodicity of 3.0 nm indicating an aligned geometry. The reason for the absence o...
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| Veröffentlicht in: | Applied physics letters 2016-06, Vol.108 (26) |
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| creator | Gao, Lei Liu, Yanmin Ma, Tianbao Shi, Ruoyu Hu, Yuanzhong Luo, Jianbin |
| description | Structure and electronic properties of two-dimensional materials could be tuned by interfacial misfit or orientation angles. However, graphene grown on Ru(0001) substrate usually shows stable moiré superlattice with a periodicity of 3.0 nm indicating an aligned geometry. The reason for the absence of misaligned structure is still unknown. We have performed first-principles calculation to investigate the microstructure and morphology of graphene on Ru(0001) substrate in both aligned and misaligned geometries with rotation angles of 0°, 7.6°, and 23.4°, respectively. Our results indicate that both the graphene corrugation and moiré superlattice periodicity decrease as the rotation angle increases. Meanwhile the interaction energy between graphene and Ru(0001) substrate also becomes weakened with the rotation angle, as the decrease and discretization of intense charge transfer sites at the graphene/Ru interface, which is closely related to the interface stacking structure. Counterintuitively, the strain energy in graphene also increases anomalously with the rotation angle, which is attributed to the highly distorted local deformation of graphene due to the strong but discrete covalent bonding with Ru substrate. The simultaneous increase in both the interaction energy and strain energy in graphene/Ru(0001) heterostructure with rotation angle contributes to the preferred configuration in the aligned state. |
| doi_str_mv | 10.1063/1.4954979 |
| format | Article |
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However, graphene grown on Ru(0001) substrate usually shows stable moiré superlattice with a periodicity of 3.0 nm indicating an aligned geometry. The reason for the absence of misaligned structure is still unknown. We have performed first-principles calculation to investigate the microstructure and morphology of graphene on Ru(0001) substrate in both aligned and misaligned geometries with rotation angles of 0°, 7.6°, and 23.4°, respectively. Our results indicate that both the graphene corrugation and moiré superlattice periodicity decrease as the rotation angle increases. Meanwhile the interaction energy between graphene and Ru(0001) substrate also becomes weakened with the rotation angle, as the decrease and discretization of intense charge transfer sites at the graphene/Ru interface, which is closely related to the interface stacking structure. Counterintuitively, the strain energy in graphene also increases anomalously with the rotation angle, which is attributed to the highly distorted local deformation of graphene due to the strong but discrete covalent bonding with Ru substrate. The simultaneous increase in both the interaction energy and strain energy in graphene/Ru(0001) heterostructure with rotation angle contributes to the preferred configuration in the aligned state.</description><identifier>ISSN: 0003-6951</identifier><identifier>EISSN: 1077-3118</identifier><identifier>DOI: 10.1063/1.4954979</identifier><identifier>CODEN: APPLAB</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Alignment ; Angles (geometry) ; Applied physics ; Bonding strength ; Charge transfer ; CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ; COVALENCE ; DEFORMATION ; First principles ; GEOMETRY ; GRAPHENE ; Heterostructures ; Interface stability ; Mathematical morphology ; MICROSTRUCTURE ; MORPHOLOGY ; ORIENTATION ; Periodic variations ; PERIODICITY ; Rotation ; STABILITY ; STRAINS ; SUBSTRATES ; SUPERLATTICES ; TWO-DIMENSIONAL SYSTEMS</subject><ispartof>Applied physics letters, 2016-06, Vol.108 (26)</ispartof><rights>Author(s)</rights><rights>2016 Author(s). Published by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c355t-31a4b357453fed7e630f65672b346f59405c8ec44ef0753a1eee832668fbfed03</citedby><cites>FETCH-LOGICAL-c355t-31a4b357453fed7e630f65672b346f59405c8ec44ef0753a1eee832668fbfed03</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/apl/article-lookup/doi/10.1063/1.4954979$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>230,314,777,781,791,882,4498,27905,27906,76133</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/22590648$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Gao, Lei</creatorcontrib><creatorcontrib>Liu, Yanmin</creatorcontrib><creatorcontrib>Ma, Tianbao</creatorcontrib><creatorcontrib>Shi, Ruoyu</creatorcontrib><creatorcontrib>Hu, Yuanzhong</creatorcontrib><creatorcontrib>Luo, Jianbin</creatorcontrib><title>Effects of interfacial alignments on the stability of graphene on Ru(0001) substrate</title><title>Applied physics letters</title><description>Structure and electronic properties of two-dimensional materials could be tuned by interfacial misfit or orientation angles. However, graphene grown on Ru(0001) substrate usually shows stable moiré superlattice with a periodicity of 3.0 nm indicating an aligned geometry. The reason for the absence of misaligned structure is still unknown. We have performed first-principles calculation to investigate the microstructure and morphology of graphene on Ru(0001) substrate in both aligned and misaligned geometries with rotation angles of 0°, 7.6°, and 23.4°, respectively. Our results indicate that both the graphene corrugation and moiré superlattice periodicity decrease as the rotation angle increases. Meanwhile the interaction energy between graphene and Ru(0001) substrate also becomes weakened with the rotation angle, as the decrease and discretization of intense charge transfer sites at the graphene/Ru interface, which is closely related to the interface stacking structure. Counterintuitively, the strain energy in graphene also increases anomalously with the rotation angle, which is attributed to the highly distorted local deformation of graphene due to the strong but discrete covalent bonding with Ru substrate. The simultaneous increase in both the interaction energy and strain energy in graphene/Ru(0001) heterostructure with rotation angle contributes to the preferred configuration in the aligned state.</description><subject>Alignment</subject><subject>Angles (geometry)</subject><subject>Applied physics</subject><subject>Bonding strength</subject><subject>Charge transfer</subject><subject>CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS</subject><subject>COVALENCE</subject><subject>DEFORMATION</subject><subject>First principles</subject><subject>GEOMETRY</subject><subject>GRAPHENE</subject><subject>Heterostructures</subject><subject>Interface stability</subject><subject>Mathematical morphology</subject><subject>MICROSTRUCTURE</subject><subject>MORPHOLOGY</subject><subject>ORIENTATION</subject><subject>Periodic variations</subject><subject>PERIODICITY</subject><subject>Rotation</subject><subject>STABILITY</subject><subject>STRAINS</subject><subject>SUBSTRATES</subject><subject>SUPERLATTICES</subject><subject>TWO-DIMENSIONAL SYSTEMS</subject><issn>0003-6951</issn><issn>1077-3118</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNp90F1LwzAUBuAgCs7phf-g4I0TOpPmo-2ljPkBA0HmdUizky2jS2uSCvv3tmy4C8GrEM6TN-cchG4JnhIs6COZspKzMi_P0IjgPE8pIcU5GmGMaSpKTi7RVQjb_sozSkdoOTcGdAxJYxLrInijtFV1omq7djtwQ8UlcQNJiKqytY37ga69ajfgYCh-dPd9HJkkoatC9CrCNbowqg5wczzH6PN5vpy9pov3l7fZ0yLVlPPYt6ZYRXnOODWwykFQbAQXeVZRJgwvGea6AM0YGJxzqggAFDQTojBV_wDTMbo75DYhWhm0jaA3unGun0hmGS-xYMVJtb756iBEuW067_rGZEYykmcF52WvJgelfROCByNbb3fK7yXBclitJPK42t4-HOzwpYq2cb_4u_EnKNuV-Q__Tf4BYmmFQg</recordid><startdate>20160627</startdate><enddate>20160627</enddate><creator>Gao, Lei</creator><creator>Liu, Yanmin</creator><creator>Ma, Tianbao</creator><creator>Shi, Ruoyu</creator><creator>Hu, Yuanzhong</creator><creator>Luo, Jianbin</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>OTOTI</scope></search><sort><creationdate>20160627</creationdate><title>Effects of interfacial alignments on the stability of graphene on Ru(0001) substrate</title><author>Gao, Lei ; Liu, Yanmin ; Ma, Tianbao ; Shi, Ruoyu ; Hu, Yuanzhong ; Luo, Jianbin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c355t-31a4b357453fed7e630f65672b346f59405c8ec44ef0753a1eee832668fbfed03</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Alignment</topic><topic>Angles (geometry)</topic><topic>Applied physics</topic><topic>Bonding strength</topic><topic>Charge transfer</topic><topic>CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS</topic><topic>COVALENCE</topic><topic>DEFORMATION</topic><topic>First principles</topic><topic>GEOMETRY</topic><topic>GRAPHENE</topic><topic>Heterostructures</topic><topic>Interface stability</topic><topic>Mathematical morphology</topic><topic>MICROSTRUCTURE</topic><topic>MORPHOLOGY</topic><topic>ORIENTATION</topic><topic>Periodic variations</topic><topic>PERIODICITY</topic><topic>Rotation</topic><topic>STABILITY</topic><topic>STRAINS</topic><topic>SUBSTRATES</topic><topic>SUPERLATTICES</topic><topic>TWO-DIMENSIONAL SYSTEMS</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gao, Lei</creatorcontrib><creatorcontrib>Liu, Yanmin</creatorcontrib><creatorcontrib>Ma, Tianbao</creatorcontrib><creatorcontrib>Shi, Ruoyu</creatorcontrib><creatorcontrib>Hu, Yuanzhong</creatorcontrib><creatorcontrib>Luo, Jianbin</creatorcontrib><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>OSTI.GOV</collection><jtitle>Applied physics letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gao, Lei</au><au>Liu, Yanmin</au><au>Ma, Tianbao</au><au>Shi, Ruoyu</au><au>Hu, Yuanzhong</au><au>Luo, Jianbin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effects of interfacial alignments on the stability of graphene on Ru(0001) substrate</atitle><jtitle>Applied physics letters</jtitle><date>2016-06-27</date><risdate>2016</risdate><volume>108</volume><issue>26</issue><issn>0003-6951</issn><eissn>1077-3118</eissn><coden>APPLAB</coden><abstract>Structure and electronic properties of two-dimensional materials could be tuned by interfacial misfit or orientation angles. However, graphene grown on Ru(0001) substrate usually shows stable moiré superlattice with a periodicity of 3.0 nm indicating an aligned geometry. The reason for the absence of misaligned structure is still unknown. We have performed first-principles calculation to investigate the microstructure and morphology of graphene on Ru(0001) substrate in both aligned and misaligned geometries with rotation angles of 0°, 7.6°, and 23.4°, respectively. Our results indicate that both the graphene corrugation and moiré superlattice periodicity decrease as the rotation angle increases. Meanwhile the interaction energy between graphene and Ru(0001) substrate also becomes weakened with the rotation angle, as the decrease and discretization of intense charge transfer sites at the graphene/Ru interface, which is closely related to the interface stacking structure. Counterintuitively, the strain energy in graphene also increases anomalously with the rotation angle, which is attributed to the highly distorted local deformation of graphene due to the strong but discrete covalent bonding with Ru substrate. The simultaneous increase in both the interaction energy and strain energy in graphene/Ru(0001) heterostructure with rotation angle contributes to the preferred configuration in the aligned state.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.4954979</doi><tpages>5</tpages></addata></record> |
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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Alignment Angles (geometry) Applied physics Bonding strength Charge transfer CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS COVALENCE DEFORMATION First principles GEOMETRY GRAPHENE Heterostructures Interface stability Mathematical morphology MICROSTRUCTURE MORPHOLOGY ORIENTATION Periodic variations PERIODICITY Rotation STABILITY STRAINS SUBSTRATES SUPERLATTICES TWO-DIMENSIONAL SYSTEMS |
| title | Effects of interfacial alignments on the stability of graphene on Ru(0001) substrate |
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