Ab initio Modelling of Plasmons in Metal‐semiconductor Bilayer Transition‐metal Dichalcogenide Heterostructures
Two‐dimensional transition‐metal dichalcogenides (TMDs) have attracted enormous interest, due to the richness of their optical and electronic properties. Here, we consider two prototypical two‐dimensional TMD metal‐semiconductor bilayer heterostructures, VSe2‐MoSe2 and VSe2‐WSe2, and investigate the...
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| Veröffentlicht in: | Israel journal of chemistry 2017-06, Vol.57 (6), p.540-546 |
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| container_title | Israel journal of chemistry |
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| creator | Sen, Huseyin Sener Xian, Lede H. da Jornada, Felipe Louie, Steven G. Rubio, Angel |
| description | Two‐dimensional transition‐metal dichalcogenides (TMDs) have attracted enormous interest, due to the richness of their optical and electronic properties. Here, we consider two prototypical two‐dimensional TMD metal‐semiconductor bilayer heterostructures, VSe2‐MoSe2 and VSe2‐WSe2, and investigate the effect of the semiconducting layer on the plasmons supported by the metallic layer using first principles time‐dependent density functional theory (TDDFT) calculations. We focus on the flat region of the plasmon dispersion, where momentum transfer is larger than 0.05 Å−1 and the interband transitions gain importance. With the addition of the semiconducting layer, we show that the electronic band structure undergoes significant changes close to the Fermi level, and hybridization occurs, which leads to strengthening of the interband transitions and a significant redshift in the plasmon energy. |
| doi_str_mv | 10.1002/ijch.201600122 |
| format | Article |
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Here, we consider two prototypical two‐dimensional TMD metal‐semiconductor bilayer heterostructures, VSe2‐MoSe2 and VSe2‐WSe2, and investigate the effect of the semiconducting layer on the plasmons supported by the metallic layer using first principles time‐dependent density functional theory (TDDFT) calculations. We focus on the flat region of the plasmon dispersion, where momentum transfer is larger than 0.05 Å−1 and the interband transitions gain importance. With the addition of the semiconducting layer, we show that the electronic band structure undergoes significant changes close to the Fermi level, and hybridization occurs, which leads to strengthening of the interband transitions and a significant redshift in the plasmon energy.</description><identifier>ISSN: 0021-2148</identifier><identifier>EISSN: 1869-5868</identifier><identifier>DOI: 10.1002/ijch.201600122</identifier><language>eng</language><publisher>Haifa: Wiley Subscription Services, Inc</publisher><subject>ab initio calculations ; Band structure of solids ; Bilayers ; Chalcogenides ; collective excitations ; density functional calculations ; Density functional theory ; dielectric and response functions ; Dispersion ; electron energy loss spectroscopy ; Electronic properties ; Fermi level ; Heterostructures ; Momentum transfer ; Optical properties ; Plasmons ; Red shift ; Time dependence ; Two dimensional models</subject><ispartof>Israel journal of chemistry, 2017-06, Vol.57 (6), p.540-546</ispartof><rights>2017 Wiley‐VCH Verlag GmbH & Co. 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Here, we consider two prototypical two‐dimensional TMD metal‐semiconductor bilayer heterostructures, VSe2‐MoSe2 and VSe2‐WSe2, and investigate the effect of the semiconducting layer on the plasmons supported by the metallic layer using first principles time‐dependent density functional theory (TDDFT) calculations. We focus on the flat region of the plasmon dispersion, where momentum transfer is larger than 0.05 Å−1 and the interband transitions gain importance. With the addition of the semiconducting layer, we show that the electronic band structure undergoes significant changes close to the Fermi level, and hybridization occurs, which leads to strengthening of the interband transitions and a significant redshift in the plasmon energy.</description><subject>ab initio calculations</subject><subject>Band structure of solids</subject><subject>Bilayers</subject><subject>Chalcogenides</subject><subject>collective excitations</subject><subject>density functional calculations</subject><subject>Density functional theory</subject><subject>dielectric and response functions</subject><subject>Dispersion</subject><subject>electron energy loss spectroscopy</subject><subject>Electronic properties</subject><subject>Fermi level</subject><subject>Heterostructures</subject><subject>Momentum transfer</subject><subject>Optical properties</subject><subject>Plasmons</subject><subject>Red shift</subject><subject>Time dependence</subject><subject>Two dimensional models</subject><issn>0021-2148</issn><issn>1869-5868</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNqFkLtOwzAUhi0EEqWwMltiTvFxEjceS7m0qAiGMkeu7bSuErvYiVA3HoFn5ElwVAQj0xnO953Lj9AlkBEQQq_NVm5GlAAjBCg9QgMoGE_yghXHaBABSChkxSk6C2FLCOGE8wEKkxU21rTG4SendF0bu8auwi-1CI2zITbxk25F_fXxGXRjpLOqk63z-MbUYq89XnphQz_ARqTpUXxr5EbU0q21NUrjmW61d6H1Uey8DufopBJ10Bc_dYhe7--W01myeH6YTyeLRKYwpglLNWWMyQpYwRTQNAVCK6iYUCnPFAOuRKZoLogiqRI5E1xDPtaC5JytMpYO0dVh7s67t06Htty6ztu4soT4PRQ5YyRSowMl443B66rcedMIvy-BlH2wZR9s-RtsFPhBeDe13v9Dl_PH6ezP_QaSc3_w</recordid><startdate>201706</startdate><enddate>201706</enddate><creator>Sen, Huseyin Sener</creator><creator>Xian, Lede</creator><creator>H. da Jornada, Felipe</creator><creator>Louie, Steven G.</creator><creator>Rubio, Angel</creator><general>Wiley Subscription Services, Inc</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>201706</creationdate><title>Ab initio Modelling of Plasmons in Metal‐semiconductor Bilayer Transition‐metal Dichalcogenide Heterostructures</title><author>Sen, Huseyin Sener ; Xian, Lede ; H. da Jornada, Felipe ; Louie, Steven G. ; Rubio, Angel</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3172-63e2666cf1686d1233102f1f6ad394d619da4d25a0d03da56a9e157ea0596b463</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>ab initio calculations</topic><topic>Band structure of solids</topic><topic>Bilayers</topic><topic>Chalcogenides</topic><topic>collective excitations</topic><topic>density functional calculations</topic><topic>Density functional theory</topic><topic>dielectric and response functions</topic><topic>Dispersion</topic><topic>electron energy loss spectroscopy</topic><topic>Electronic properties</topic><topic>Fermi level</topic><topic>Heterostructures</topic><topic>Momentum transfer</topic><topic>Optical properties</topic><topic>Plasmons</topic><topic>Red shift</topic><topic>Time dependence</topic><topic>Two dimensional models</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sen, Huseyin Sener</creatorcontrib><creatorcontrib>Xian, Lede</creatorcontrib><creatorcontrib>H. da Jornada, Felipe</creatorcontrib><creatorcontrib>Louie, Steven G.</creatorcontrib><creatorcontrib>Rubio, Angel</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Israel journal of chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Sen, Huseyin Sener</au><au>Xian, Lede</au><au>H. da Jornada, Felipe</au><au>Louie, Steven G.</au><au>Rubio, Angel</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab initio Modelling of Plasmons in Metal‐semiconductor Bilayer Transition‐metal Dichalcogenide Heterostructures</atitle><jtitle>Israel journal of chemistry</jtitle><date>2017-06</date><risdate>2017</risdate><volume>57</volume><issue>6</issue><spage>540</spage><epage>546</epage><pages>540-546</pages><issn>0021-2148</issn><eissn>1869-5868</eissn><abstract>Two‐dimensional transition‐metal dichalcogenides (TMDs) have attracted enormous interest, due to the richness of their optical and electronic properties. Here, we consider two prototypical two‐dimensional TMD metal‐semiconductor bilayer heterostructures, VSe2‐MoSe2 and VSe2‐WSe2, and investigate the effect of the semiconducting layer on the plasmons supported by the metallic layer using first principles time‐dependent density functional theory (TDDFT) calculations. We focus on the flat region of the plasmon dispersion, where momentum transfer is larger than 0.05 Å−1 and the interband transitions gain importance. With the addition of the semiconducting layer, we show that the electronic band structure undergoes significant changes close to the Fermi level, and hybridization occurs, which leads to strengthening of the interband transitions and a significant redshift in the plasmon energy.</abstract><cop>Haifa</cop><pub>Wiley Subscription Services, Inc</pub><doi>10.1002/ijch.201600122</doi><tpages>7</tpages></addata></record> |
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| ispartof | Israel journal of chemistry, 2017-06, Vol.57 (6), p.540-546 |
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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | ab initio calculations Band structure of solids Bilayers Chalcogenides collective excitations density functional calculations Density functional theory dielectric and response functions Dispersion electron energy loss spectroscopy Electronic properties Fermi level Heterostructures Momentum transfer Optical properties Plasmons Red shift Time dependence Two dimensional models |
| title | Ab initio Modelling of Plasmons in Metal‐semiconductor Bilayer Transition‐metal Dichalcogenide Heterostructures |
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