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https://hdl.handle.net/11147/9147
Title: | Enhanced stability of single-layer w-gallenene through hydrogenation | Authors: | Badalov, S. V. Yağmurcukardeş, Mehmet Peeters, François M. Şahin, Hasan |
Publisher: | American Chemical Society | Abstract: | 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. | URI: | https://doi.org/10.1021/acs.jpcc.8b07353 https://hdl.handle.net/11147/9147 |
ISSN: | 1932-7447 1932-7455 |
Appears in Collections: | Photonics / Fotonik Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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acs.jpcc.8b07353.pdf | 3.46 MB | Adobe PDF | View/Open |
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