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Title
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Strain, electric-field and functionalization induced widely tunable electronic properties in MoS2/BC3, /C3N and / C3N4 van der Waals heterostructures
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Author
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Abstract
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| In this paper, the effect of BC3, C3N and C3N4BC(3) and MoS2/C(3)N4 heterostructures are direct semiconductors with band gaps of 0.4 and 1.74 eV, respectively, while MoS2/C3N is a metal. Furthermore, the influence of strain and electric field on the electronic structure of these van der Waals heterostructures is investigated. The MoS2/BC3 heterostructure, for strains larger than -4%, transforms it into a metal where the metallic character is maintained for strains larger than -6%. The band gap decreases with increasing strain to 0.35 eV (at +2%), while for strain (>+6%) a direct-indirect band gap transition is predicted to occur. For the MoS2/C3N heterostructure, the metallic character persists for all strains considered. On applying an electric field, the electronic properties of MoS2/C3N4 are modified and its band gap decreases as the electric field increases. Interestingly, the band gap reaches 30 meV at +0.8 V/angstrom, and with increase above +0.8 V/angstrom, a semiconductor-to-metal transition occurs. Furthermore, we investigated effects of semi- and full-hydrogenation of MoS2/C3N and we found that it leads to a metallic and semiconducting character, respectively. |
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Language
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English
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Source (journal)
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Nanotechnology. - Bristol
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Nanotechnology (Bristol. Print)
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Publication
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Bristol
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2020
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ISSN
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0957-4484
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DOI
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10.1088/1361-6528/AB884E
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Volume/pages
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31
:29
(2020)
, p. 1-10
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Article Reference
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295202
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ISI
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000532366000001
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Pubmed ID
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32272455
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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Full text (publisher's version - intranet only)
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