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

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. In conclusion, the unusual auxetic behaviour in combination with other remarkable properties of monolayer two-dimensional materials could lead to novel multi-functionalities.
Authors:
 [1] ;  [1] ;  [1]
  1. Temple Univ., Philadelphia, PA (United States)
Publication Date:
Grant/Contract Number:
SC0012575
Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 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; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Research Org:
Energy Frontier Research Centers (EFRC), Washington, D.C. (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; catalysis (heterogeneous); solar (photovoltaic); energy storage (including batteries and capacitors); hydrogen and fuel cells; defects; mechanical behavior; materials and chemistry by design; synthesis (novel materials)
OSTI Identifier:
1388084