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Title
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Ultra-thin ZnSe : anisotropic and flexible crystal structure
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Author
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Abstract
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| By performing density functional theory-based calculations, we investigate the structural, electronic, and mechanical properties of the thinnest ever ZnSe crystal [11]. The vibrational spectrum analysis reveals that the monolayer ZnSe is dynamically stable and has flexible nature with its soft phonon modes. In addition, a direct electronic band gap is found at the gamma point for the monolayer structure of ZnSe. We also elucidate that the monolayer ZnSe has angle dependent in-plane elastic parameters. In particular, the in-plane stiffness values are found to be 2.07 and 6.89 Nim for the arm-chair and zig-zag directions, respectively. The angle dependency is also valid for the Poisson ratio of the monolayer ZnSe. More significantly, the in-plane stiffness of the monolayer ZnSe is the one-tenth of Young modulus of bulk zb-ZnSe which indicates that the monolayer ZnSe is a quite flexible single layer crystal. With its flexible nature and in-plane anisotropic mechanical properties, the monolayer ZnSe is a good candidate for nanoscale mechanical applications. (C) 2017 Elsevier B.V. All rights reserved. |
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Language
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English
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Source (journal)
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Applied surface science. - Amsterdam
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Publication
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Amsterdam
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2017
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ISSN
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0169-4332
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Volume/pages
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409
(2017)
, p. 426-430
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ISI
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000400223900054
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Full text (Publisher's DOI)
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