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

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, 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:
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)
OSTI Identifier:
1388084
Grant/Contract Number:  
SC0012575
Resource Type:
Journal Article: 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
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)

Citation Formats

Yu, Liping, Yan, Qimin, and Ruzsinszky, Adrienn. Negative Poisson’s Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides. United States: N. p., 2017. Web. doi:10.1038/ncomms15224.
Yu, Liping, Yan, Qimin, & Ruzsinszky, Adrienn. Negative Poisson’s Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides. United States. doi:10.1038/ncomms15224.
Yu, Liping, Yan, Qimin, and Ruzsinszky, Adrienn. Thu . "Negative Poisson’s Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides". United States. doi:10.1038/ncomms15224. https://www.osti.gov/servlets/purl/1388084.
@article{osti_1388084,
title = {Negative Poisson’s Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides},
author = {Yu, Liping and Yan, Qimin and Ruzsinszky, Adrienn},
abstractNote = {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. In conclusion, the unusual auxetic behaviour in combination with other remarkable properties of monolayer two-dimensional materials could lead to novel multi-functionalities.},
doi = {10.1038/ncomms15224},
journal = {Nature Communications},
number = ,
volume = 8,
place = {United States},
year = {Thu May 25 00:00:00 EDT 2017},
month = {Thu May 25 00:00:00 EDT 2017}
}

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Works referenced in this record:

Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
journal, November 2012

  • Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras
  • Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712
  • DOI: 10.1038/nnano.2012.193

Coherent Atomic and Electronic Heterostructures of Single-Layer MoS2
journal, July 2012

  • Eda, Goki; Fujita, Takeshi; Yamaguchi, Hisato
  • ACS Nano, Vol. 6, Issue 8, p. 7311-7317
  • DOI: 10.1021/nn302422x

The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets
journal, April 2013

  • Chhowalla, Manish; Shin, Hyeon Suk; Eda, Goki
  • Nature Chemistry, Vol. 5, Issue 4, p. 263-275
  • DOI: 10.1038/nchem.1589