Negative Poisson's ratio in 1T-type crystalline two-dimensional transition metal dichalcogenides
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Journal ArticleDate
2017-05-25Author
Yu, LYan, Q
Ruzsinszky, A
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http://hdl.handle.net/20.500.12613/4894
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10.1038/ncomms15224Abstract
© The Author(s) 2017. Materials with a negative Poisson's ratio, also known as auxetic materials, exhibit unusual and counterintuitive mechanical behaviour - becoming fatter in cross-section when stretched. Such behaviour is mostly attributed to some special re-entrant or hinged geometric structures regardless of the chemical composition and electronic structure of a material. Here, using first-principles calculations, we report a class of auxetic single-layer two-dimensional materials, namely, the 1T-type monolayer crystals of groups 6-7 transition-metal dichalcogenides, MX 2 (M=Mo, W, Tc, Re; X=S, Se, Te). These materials have a crystal structure distinct from all other known auxetic materials. They exhibit an intrinsic in-plane negative Poisson's ratio, which is dominated by electronic effects. We attribute the occurrence of such auxetic behaviour to the strong coupling between the chalcogen p orbitals and the intermetal t 2g -bonding orbitals within the basic triangular pyramid structure unit. The unusual auxetic behaviour in combination with other remarkable properties of monolayer two-dimensional materials could lead to novel multi-functionalities.Citation to related work
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http://dx.doi.org/10.34944/dspace/4876