Negative Poisson’s Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides

Yu, Liping; Yan, Qimin; Ruzsinszky, Adrienn

doi:10.1038/ncomms15224

Title: Negative Poisson’s Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides

Journal Article · Thu May 25 00:00:00 EDT 2017 · Nature Communications

DOI:https://doi.org/10.1038/ncomms15224· OSTI ID:1388084

Yu, Liping ^[1]; Yan, Qimin ^[1]; Ruzsinszky, Adrienn ^[1]

Temple Univ., Philadelphia, PA (United States)

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 t_2g-bonding orbitals within the basic triangular pyramid structure unit. In conclusion, the unusual auxetic behaviour in combination with other remarkable properties of monolayer two-dimensional materials could lead to novel multi-functionalities.

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Research Organization:: Energy Frontier Research Centers (EFRC), Washington, D.C. (United States). Center for the Computational Design of Functional Layered Materials (CCDM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012575

OSTI ID:: 1388084

Journal Information:: Nature Communications, Vol. 8; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 108 works

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Title: Negative Poisson’s Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides

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