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Title
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Enhanced stability of single-layer w-Gallenene through hydrogenation
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Author
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Abstract
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| Using density functional theory based first-principles calculations, the effect of surface hydrogenation on the structural, dynamical, electronic, and mechanical properties of monolayer washboard-gallenene (w-gallenene) is investigated. It is found that the dynamically stabilized strained monolayer of w-gallenene has a metallic nonmagnetic ground state. Both one-sided and two-sided hydrogenations of w-gallenene suppress its dynamical instability even when unstrained. Unlike one-sided hydrogenated monolayer w-gallenene (os-w-gallenene), two-sided hydrogenated monolayer w-gallenene (ts-w-gallenene) possesses the same crystal structure as w-gallenene. Electronic band structure calculations reveal that monolayers of hydrogenated derivatives of w-gallenene exhibit also metallic nonmagnetic ground state. Moreover, the linear-elastic constants, in-plane stiffness and Poisson ratio, are enhanced by hydrogenation, which is opposite to the behavior of other hydrogenated monolayer crystals. Furthermore, monolayer w-gallenene and ts-w-gallenene remain dynamically stable up to relatively higher biaxial strains as compared to borophene. With its enhanced dynamical stability, robust metallic character, and enhanced linear-elastic properties, hydrogenated monolayer w-gallenene is a potential candidate for nanodevice applications as a two-dimensional flexible metal. |
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Language
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English
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Source (journal)
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The journal of physical chemistry: C : nanomaterials and interfaces. - Washington, D.C., 2007, currens
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Publication
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Washington, D.C.
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2018
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ISSN
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1932-7447
[print]
1932-7455
[online]
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DOI
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10.1021/ACS.JPCC.8B07353
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Volume/pages
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122
:49
(2018)
, p. 28302-28309
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ISI
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000453488300053
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Full text (Publisher's DOI)
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Full text (open access)
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