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First principles investigation of copper and silver intercalated molybdenum disulfide
We characterize the energetics and atomic structures involved in the intercalation of copper and silver into the van der Waals gap of molybdenum disulfide as well as the resulting ionic and electronic transport properties using first-principles density functional theory. The intercalation energy of...
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Published in: | Journal of applied physics 2017-02, Vol.121 (5) |
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description | We characterize the energetics and atomic structures involved in the intercalation of copper and silver into the van der Waals gap of molybdenum disulfide as well as the resulting ionic and electronic transport properties using first-principles density functional theory. The intercalation energy of systems with formula (Cu,Ag)
x
MoS2 decreases with ion concentration and ranges from 1.2 to 0.8 eV for Cu; Ag exhibits a stronger concentration dependence from 2.2 eV for x = 0.014 to 0.75 eV for x = 1 (using the fcc metal as a reference). Partial atomic charge analysis indicates that approximately half an electron is transferred per metallic ion in the case of Cu at low concentrations and the ionicity decreases only slightly with concentration. In contrast, while Ag is only slightly less ionic than Cu for low concentrations, charge transfer reduces significantly to approximately 0.1 e for x = 1. This difference in ionicity between Cu and Ag correlates with their intercalation energies. Importantly, the predicted values indicate the possibility of electrochemical intercalation of both Cu and Ag into MoS2 and the calculated activation energies associated with ionic transport within the gaps, 0.32 eV for Cu and 0.38 eV for Ag, indicate these materials to be good ionic conductors. Analysis of the electronic structure shows that charge transfer leads to a shift of the Fermi energy into the conduction band resulting in a semiconductor-to-metal transition. Electron transport calculations based on non-equilibrium Green's function show that the low-bias conductance increases with metal concentration and is comparable in the horizontal and vertical transport directions. These properties make metal intercalated transition metal di-chalcogenides potential candidates for several applications including electrochemical metallization cells and contacts in electronics based on 2D materials. |
doi_str_mv | 10.1063/1.4975035 |
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x
MoS2 decreases with ion concentration and ranges from 1.2 to 0.8 eV for Cu; Ag exhibits a stronger concentration dependence from 2.2 eV for x = 0.014 to 0.75 eV for x = 1 (using the fcc metal as a reference). Partial atomic charge analysis indicates that approximately half an electron is transferred per metallic ion in the case of Cu at low concentrations and the ionicity decreases only slightly with concentration. In contrast, while Ag is only slightly less ionic than Cu for low concentrations, charge transfer reduces significantly to approximately 0.1 e for x = 1. This difference in ionicity between Cu and Ag correlates with their intercalation energies. Importantly, the predicted values indicate the possibility of electrochemical intercalation of both Cu and Ag into MoS2 and the calculated activation energies associated with ionic transport within the gaps, 0.32 eV for Cu and 0.38 eV for Ag, indicate these materials to be good ionic conductors. Analysis of the electronic structure shows that charge transfer leads to a shift of the Fermi energy into the conduction band resulting in a semiconductor-to-metal transition. Electron transport calculations based on non-equilibrium Green's function show that the low-bias conductance increases with metal concentration and is comparable in the horizontal and vertical transport directions. These properties make metal intercalated transition metal di-chalcogenides potential candidates for several applications including electrochemical metallization cells and contacts in electronics based on 2D materials.</description><identifier>ISSN: 0021-8979</identifier><identifier>EISSN: 1089-7550</identifier><identifier>DOI: 10.1063/1.4975035</identifier><identifier>CODEN: JAPIAU</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Applied physics ; Charge transfer ; Conduction bands ; Conductors ; Copper ; Density functional theory ; Dependence ; Electron transport ; Electronic structure ; First principles ; Green's functions ; Intercalation ; Ion concentration ; Low concentrations ; Mathematical analysis ; Metallizing ; Molybdenum ; Molybdenum disulfide ; Resistance ; Silver ; Transition metals</subject><ispartof>Journal of applied physics, 2017-02, Vol.121 (5)</ispartof><rights>Author(s)</rights><rights>2017 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c362t-10afd3a6ae04b8ddd2141cd12994da4bcdd42f9cd18e89541caea765496b7d5e3</citedby><cites>FETCH-LOGICAL-c362t-10afd3a6ae04b8ddd2141cd12994da4bcdd42f9cd18e89541caea765496b7d5e3</cites><orcidid>0000-0002-5845-2224</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Guzman, D. M.</creatorcontrib><creatorcontrib>Onofrio, N.</creatorcontrib><creatorcontrib>Strachan, A.</creatorcontrib><title>First principles investigation of copper and silver intercalated molybdenum disulfide</title><title>Journal of applied physics</title><description>We characterize the energetics and atomic structures involved in the intercalation of copper and silver into the van der Waals gap of molybdenum disulfide as well as the resulting ionic and electronic transport properties using first-principles density functional theory. The intercalation energy of systems with formula (Cu,Ag)
x
MoS2 decreases with ion concentration and ranges from 1.2 to 0.8 eV for Cu; Ag exhibits a stronger concentration dependence from 2.2 eV for x = 0.014 to 0.75 eV for x = 1 (using the fcc metal as a reference). Partial atomic charge analysis indicates that approximately half an electron is transferred per metallic ion in the case of Cu at low concentrations and the ionicity decreases only slightly with concentration. In contrast, while Ag is only slightly less ionic than Cu for low concentrations, charge transfer reduces significantly to approximately 0.1 e for x = 1. This difference in ionicity between Cu and Ag correlates with their intercalation energies. Importantly, the predicted values indicate the possibility of electrochemical intercalation of both Cu and Ag into MoS2 and the calculated activation energies associated with ionic transport within the gaps, 0.32 eV for Cu and 0.38 eV for Ag, indicate these materials to be good ionic conductors. Analysis of the electronic structure shows that charge transfer leads to a shift of the Fermi energy into the conduction band resulting in a semiconductor-to-metal transition. Electron transport calculations based on non-equilibrium Green's function show that the low-bias conductance increases with metal concentration and is comparable in the horizontal and vertical transport directions. These properties make metal intercalated transition metal di-chalcogenides potential candidates for several applications including electrochemical metallization cells and contacts in electronics based on 2D materials.</description><subject>Applied physics</subject><subject>Charge transfer</subject><subject>Conduction bands</subject><subject>Conductors</subject><subject>Copper</subject><subject>Density functional theory</subject><subject>Dependence</subject><subject>Electron transport</subject><subject>Electronic structure</subject><subject>First principles</subject><subject>Green's functions</subject><subject>Intercalation</subject><subject>Ion concentration</subject><subject>Low concentrations</subject><subject>Mathematical analysis</subject><subject>Metallizing</subject><subject>Molybdenum</subject><subject>Molybdenum disulfide</subject><subject>Resistance</subject><subject>Silver</subject><subject>Transition metals</subject><issn>0021-8979</issn><issn>1089-7550</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><sourceid>AJDQP</sourceid><recordid>eNqdkE1LxDAQhoMouK4e_AcBTwpdkzRpm6MsfsGCFz2HNJNIlm5Tk7aw_97oLnj3NMPMM_POvAhdU7KipCrv6YrLWpBSnKAFJY0saiHIKVoQwmjRyFqeo4uUtoRQ2pRygT6efEwjHqLvjR86m7DvZ5tG_6lHH3ocHDZhGGzEugecfDfn1PejjUZ3erSAd6Hbt2D7aYfBp6lzHuwlOnO6S_bqGJdZ5_F9_VJs3p5f1w-bwpQVGwtKtINSV9oS3jYAwCinBiiTkoPmrQHgzMlcaWwjRe5pq-tKcFm1NQhbLtHNYe8Qw9eUz1bbMMU-SypGGc8TpGaZuj1QJoaUonUqv7vTca8oUT-uKaqOrmX27sAm48dfC_4HzyH-gWoAV34DVOd83g</recordid><startdate>20170207</startdate><enddate>20170207</enddate><creator>Guzman, D. M.</creator><creator>Onofrio, N.</creator><creator>Strachan, A.</creator><general>American Institute of Physics</general><scope>AJDQP</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0002-5845-2224</orcidid></search><sort><creationdate>20170207</creationdate><title>First principles investigation of copper and silver intercalated molybdenum disulfide</title><author>Guzman, D. M. ; Onofrio, N. ; Strachan, A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c362t-10afd3a6ae04b8ddd2141cd12994da4bcdd42f9cd18e89541caea765496b7d5e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Applied physics</topic><topic>Charge transfer</topic><topic>Conduction bands</topic><topic>Conductors</topic><topic>Copper</topic><topic>Density functional theory</topic><topic>Dependence</topic><topic>Electron transport</topic><topic>Electronic structure</topic><topic>First principles</topic><topic>Green's functions</topic><topic>Intercalation</topic><topic>Ion concentration</topic><topic>Low concentrations</topic><topic>Mathematical analysis</topic><topic>Metallizing</topic><topic>Molybdenum</topic><topic>Molybdenum disulfide</topic><topic>Resistance</topic><topic>Silver</topic><topic>Transition metals</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Guzman, D. M.</creatorcontrib><creatorcontrib>Onofrio, N.</creatorcontrib><creatorcontrib>Strachan, A.</creatorcontrib><collection>AIP Open Access Journals</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of applied physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Guzman, D. M.</au><au>Onofrio, N.</au><au>Strachan, A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First principles investigation of copper and silver intercalated molybdenum disulfide</atitle><jtitle>Journal of applied physics</jtitle><date>2017-02-07</date><risdate>2017</risdate><volume>121</volume><issue>5</issue><issn>0021-8979</issn><eissn>1089-7550</eissn><coden>JAPIAU</coden><abstract>We characterize the energetics and atomic structures involved in the intercalation of copper and silver into the van der Waals gap of molybdenum disulfide as well as the resulting ionic and electronic transport properties using first-principles density functional theory. The intercalation energy of systems with formula (Cu,Ag)
x
MoS2 decreases with ion concentration and ranges from 1.2 to 0.8 eV for Cu; Ag exhibits a stronger concentration dependence from 2.2 eV for x = 0.014 to 0.75 eV for x = 1 (using the fcc metal as a reference). Partial atomic charge analysis indicates that approximately half an electron is transferred per metallic ion in the case of Cu at low concentrations and the ionicity decreases only slightly with concentration. In contrast, while Ag is only slightly less ionic than Cu for low concentrations, charge transfer reduces significantly to approximately 0.1 e for x = 1. This difference in ionicity between Cu and Ag correlates with their intercalation energies. Importantly, the predicted values indicate the possibility of electrochemical intercalation of both Cu and Ag into MoS2 and the calculated activation energies associated with ionic transport within the gaps, 0.32 eV for Cu and 0.38 eV for Ag, indicate these materials to be good ionic conductors. Analysis of the electronic structure shows that charge transfer leads to a shift of the Fermi energy into the conduction band resulting in a semiconductor-to-metal transition. Electron transport calculations based on non-equilibrium Green's function show that the low-bias conductance increases with metal concentration and is comparable in the horizontal and vertical transport directions. These properties make metal intercalated transition metal di-chalcogenides potential candidates for several applications including electrochemical metallization cells and contacts in electronics based on 2D materials.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.4975035</doi><tpages>10</tpages><orcidid>https://orcid.org/0000-0002-5845-2224</orcidid><oa>free_for_read</oa></addata></record> |
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subjects | Applied physics Charge transfer Conduction bands Conductors Copper Density functional theory Dependence Electron transport Electronic structure First principles Green's functions Intercalation Ion concentration Low concentrations Mathematical analysis Metallizing Molybdenum Molybdenum disulfide Resistance Silver Transition metals |
title | First principles investigation of copper and silver intercalated molybdenum disulfide |
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