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Computational study of hafnium metal contacts to monolayer WSe2.

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Title: Computational study of hafnium metal contacts to monolayer WSe2.
Authors: Feng, Li-ping1 lpfeng@nwpu.edu.cn, Su, Jie1, Liu, Zheng-tang1
Source: Journal of Alloys & Compounds. Aug2015, Vol. 639, p210-214. 5p.
Subjects: Hafnium, Monomolecular films, Tungsten compounds, Density functional theory, Electron transport, Electric properties
Abstract: In this letter, hafnium (Hf) is evaluated as an alternative contact metal to monolayer tungsten diselenide (WSe 2 ) using first-principles plane-wave pseudopotential method based on density functional theory. Four configurations were considered for Hf–WSe 2 top contacts including the bridge, center, top, and upper structures. Results show that Ohmic contact between Hf metal and monolayer WSe 2 is formed and that the electron transport across Hf–WSe 2 top contacts is mainly of a resonant nature. It is found that the arrangements of Hf metal on monolayer WSe 2 play an important role on the energetic and electronic properties of Hf–WSe 2 top contacts. The order of interfacial stability of Hf–WSe 2 top contacts is upper < top < center < bridge, and Hf–WSe 2 top contacts are more stable than Ti–WSe 2 top contact because of their small lattice mismatch. The Hf–WSe 2 top contact with bridge structure has the highest electron density and the lowest tunnel barrier among the four Hf–WSe 2 top contacts. Analysis indicates that Hf metal may be proposed as an alternative electrode material for fabricating top contacts to monolayer WSe 2 due to its good stability and low contact resistance. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Alloys & Compounds is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 102455769
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Computational study of hafnium metal contacts to monolayer WSe2.
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  Data: &lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Hafnium%22&quot;&gt;Hafnium&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Monomolecular+films%22&quot;&gt;Monomolecular films&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Tungsten+compounds%22&quot;&gt;Tungsten compounds&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Density+functional+theory%22&quot;&gt;Density functional theory&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Electron+transport%22&quot;&gt;Electron transport&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Electric+properties%22&quot;&gt;Electric properties&lt;/searchLink&gt;
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  Data: In this letter, hafnium (Hf) is evaluated as an alternative contact metal to monolayer tungsten diselenide (WSe 2 ) using first-principles plane-wave pseudopotential method based on density functional theory. Four configurations were considered for Hf–WSe 2 top contacts including the bridge, center, top, and upper structures. Results show that Ohmic contact between Hf metal and monolayer WSe 2 is formed and that the electron transport across Hf–WSe 2 top contacts is mainly of a resonant nature. It is found that the arrangements of Hf metal on monolayer WSe 2 play an important role on the energetic and electronic properties of Hf–WSe 2 top contacts. The order of interfacial stability of Hf–WSe 2 top contacts is upper &lt; top &lt; center &lt; bridge, and Hf–WSe 2 top contacts are more stable than Ti–WSe 2 top contact because of their small lattice mismatch. The Hf–WSe 2 top contact with bridge structure has the highest electron density and the lowest tunnel barrier among the four Hf–WSe 2 top contacts. Analysis indicates that Hf metal may be proposed as an alternative electrode material for fabricating top contacts to monolayer WSe 2 due to its good stability and low contact resistance. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: &lt;i&gt;Copyright of Journal of Alloys &amp; Compounds is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder&#39;s express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.&lt;/i&gt; (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.jallcom.2015.03.098
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 5
        StartPage: 210
    Subjects:
      – SubjectFull: Hafnium
        Type: general
      – SubjectFull: Monomolecular films
        Type: general
      – SubjectFull: Tungsten compounds
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Electron transport
        Type: general
      – SubjectFull: Electric properties
        Type: general
    Titles:
      – TitleFull: Computational study of hafnium metal contacts to monolayer WSe2.
        Type: main
  BibRelationships:
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      – PersonEntity:
          Name:
            NameFull: Feng, Li-ping
      – PersonEntity:
          Name:
            NameFull: Su, Jie
      – PersonEntity:
          Name:
            NameFull: Liu, Zheng-tang
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          Dates:
            – D: 05
              M: 08
              Text: Aug2015
              Type: published
              Y: 2015
          Identifiers:
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              Value: 09258388
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            – Type: volume
              Value: 639
          Titles:
            – TitleFull: Journal of Alloys & Compounds
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