Negative Poisson’s ratio in 1T-type crystalline two-dimensional transition metal dichalcogenides

Liping Yu (), Qimin Yan and Adrienn Ruzsinszky
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Liping Yu: Temple University
Qimin Yan: Temple University
Adrienn Ruzsinszky: Temple University

Nature Communications, 2017, vol. 8, issue 1, 1-8

Abstract: Abstract 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, MX2 (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 t2g-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.

Date: 2017
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DOI: 10.1038/ncomms15224

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