Anisotropic mechanical and optical response and negative Poisson's ratio in Mo2C nanomembranes revealed by first-principles simulations

Bohayra Mortazavi, Masoud Shahrokhi, Meysam Makaremi, Timon Rabczuk

Research output: Contribution to journalArticlepeer-review

59 Citations (Scopus)


Transition metal carbides include a wide variety of materials with attractive properties that are suitable for numerous and diverse applications. A most recent experimental advance could provide a path toward the successful synthesis of large-area and high-quality ultrathin Mo2C membranes with superconducting properties. In the present study, we used first-principles density functional theory calculations to explore the mechanical and optical response of single-layer and free-standing Mo2C. Uniaxial tensile simulations along the armchair and zigzag directions were conducted and we found that while the elastic properties are close along various loading directions, the nonlinear regimes in stress-strain curves are considerably different. We found that Mo2C sheets present negative Poisson's ratio and thus can be categorized as an auxetic material. Our simulations also reveal that Mo2C films retain their metallic electronic characteristic upon uniaxial loading. We found that for Mo2C nanomembranes the dielectric function becomes anisotropic along in-plane and out-of-plane directions. Our findings can be useful for the practical application of Mo2C sheets in nanodevices.

Original languageEnglish
Article number115705
Issue number11
Publication statusPublished - 2017 Feb 16

Bibliographical note

Funding Information:
B M and T R gratefully acknowledge the financial support by the European Research Council for the COMBAT project (Grant no. 615132).

Publisher Copyright:
© 2017 IOP Publishing Ltd.


  • MoC nanomembrane
  • density functional theory
  • mechanical
  • negative Poisson's ratio
  • optical

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Electrical and Electronic Engineering


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