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Computational Assessment of I-V Curves and Tunability of 2D Semiconductor van der Waals Heterostructures

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Titel: Computational Assessment of I-V Curves and Tunability of 2D Semiconductor van der Waals Heterostructures
Autoren: Liang, Qiuhua, 1991, Lara Avila, Samuel, 1983, Kubatkin, Sergey, 1959, Md Hoque, Anamul, 1988, Dash, Saroj Prasad, 1975, Wiktor, Julia, 1988
Quelle: 2D material-baserad teknologi för industriella applikationer (2D-TECH) Kvantmekanisk Beskrivning av Fullständiga Halvledaranordning Nano Letters. 25(5):2052-2058
Schlagwörter: Tunnel Field-Effect Transistors (TFETs), Non-Equilibrium Green Function (NEGF), Density Functional Theory (DFT) Calculations, Transition Metal Dichalcogenide (TMD) Heterostructures, Electronic Transport Property
Beschreibung: Two-dimensional (2D) transition metal dichalcogenides (TMDs) have received significant interest for use in tunnel field-effect transistors (TFETs) due to their ultrathin layers and tunable band gap features. In this study, we used density functional theory (DFT) to investigate the electronic properties of six TMD heterostructures, namely, MoSe2/HfS2, MoTe2/ZrS2, MoTe2/HfS2, WSe2/HfS2, WTe2/ZrS2, and WTe2/HfS2, focusing on variations in band alignments. We demonstrate that WTe2/ZrS2 and WTe2/HfS2 have the smallest band gaps (close to 0 or broken) from the considered set. Furthermore, combining DFT with the nonequilibrium Green’s function method (DFT-NEGF), we analyzed the output I-V characteristics, revealing increased current as band gap closes across all studied heterostructures. Notably, WTe2/ZrS2 and WTe2/HfS2 show a potential negative differential resistance (NDR) even without a broken gap. Importantly, the inclusion of a p-doped gate effect in WTe2/ZrS2 enhances the current flow and band-to-band tunneling. The rapidly increasing tunneling current under low applied voltage indicates that the WTe2/ZrS2 and WTe2/HfS2 heterostructures are promising for applications in TFETs.
Dateibeschreibung: electronic
Zugangs-URL: https://research.chalmers.se/publication/544989
https://research.chalmers.se/publication/544989/file/544989_Fulltext.pdf
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  Data: Computational Assessment of I-V Curves and Tunability of 2D Semiconductor van der Waals Heterostructures
– Name: Author
  Label: Authors
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  Data: <searchLink fieldCode="AR" term="%22Liang%2C+Qiuhua%22">Liang, Qiuhua</searchLink>, 1991<br /><searchLink fieldCode="AR" term="%22Lara+Avila%2C+Samuel%22">Lara Avila, Samuel</searchLink>, 1983<br /><searchLink fieldCode="AR" term="%22Kubatkin%2C+Sergey%22">Kubatkin, Sergey</searchLink>, 1959<br /><searchLink fieldCode="AR" term="%22Md+Hoque%2C+Anamul%22">Md Hoque, Anamul</searchLink>, 1988<br /><searchLink fieldCode="AR" term="%22Dash%2C+Saroj+Prasad%22">Dash, Saroj Prasad</searchLink>, 1975<br /><searchLink fieldCode="AR" term="%22Wiktor%2C+Julia%22">Wiktor, Julia</searchLink>, 1988
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  Data: <i>2D material-baserad teknologi för industriella applikationer (2D-TECH) Kvantmekanisk Beskrivning av Fullständiga Halvledaranordning Nano Letters</i>. 25(5):2052-2058
– Name: Subject
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  Data: <searchLink fieldCode="DE" term="%22Tunnel+Field-Effect+Transistors+%28TFETs%29%22">Tunnel Field-Effect Transistors (TFETs)</searchLink><br /><searchLink fieldCode="DE" term="%22Non-Equilibrium+Green+Function+%28NEGF%29%22">Non-Equilibrium Green Function (NEGF)</searchLink><br /><searchLink fieldCode="DE" term="%22Density+Functional+Theory+%28DFT%29+Calculations%22">Density Functional Theory (DFT) Calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Transition+Metal+Dichalcogenide+%28TMD%29+Heterostructures%22">Transition Metal Dichalcogenide (TMD) Heterostructures</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+Transport+Property%22">Electronic Transport Property</searchLink>
– Name: Abstract
  Label: Description
  Group: Ab
  Data: Two-dimensional (2D) transition metal dichalcogenides (TMDs) have received significant interest for use in tunnel field-effect transistors (TFETs) due to their ultrathin layers and tunable band gap features. In this study, we used density functional theory (DFT) to investigate the electronic properties of six TMD heterostructures, namely, MoSe2/HfS2, MoTe2/ZrS2, MoTe2/HfS2, WSe2/HfS2, WTe2/ZrS2, and WTe2/HfS2, focusing on variations in band alignments. We demonstrate that WTe2/ZrS2 and WTe2/HfS2 have the smallest band gaps (close to 0 or broken) from the considered set. Furthermore, combining DFT with the nonequilibrium Green’s function method (DFT-NEGF), we analyzed the output I-V characteristics, revealing increased current as band gap closes across all studied heterostructures. Notably, WTe2/ZrS2 and WTe2/HfS2 show a potential negative differential resistance (NDR) even without a broken gap. Importantly, the inclusion of a p-doped gate effect in WTe2/ZrS2 enhances the current flow and band-to-band tunneling. The rapidly increasing tunneling current under low applied voltage indicates that the WTe2/ZrS2 and WTe2/HfS2 heterostructures are promising for applications in TFETs.
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        Value: 10.1021/acs.nanolett.4c06076
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      – Text: English
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      Pagination:
        PageCount: 7
        StartPage: 2052
    Subjects:
      – SubjectFull: Tunnel Field-Effect Transistors (TFETs)
        Type: general
      – SubjectFull: Non-Equilibrium Green Function (NEGF)
        Type: general
      – SubjectFull: Density Functional Theory (DFT) Calculations
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      – SubjectFull: Transition Metal Dichalcogenide (TMD) Heterostructures
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      – SubjectFull: Electronic Transport Property
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      – TitleFull: Computational Assessment of I-V Curves and Tunability of 2D Semiconductor van der Waals Heterostructures
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              Type: published
              Y: 2025
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            – TitleFull: 2D material-baserad teknologi för industriella applikationer (2D-TECH) Kvantmekanisk Beskrivning av Fullständiga Halvledaranordning Nano Letters
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