Details
| Original language | English |
|---|---|
| Article number | 115705 |
| Journal | NANOTECHNOLOGY |
| Volume | 28 |
| Issue number | 11 |
| Publication status | Published - 16 Feb 2017 |
| Externally published | Yes |
Abstract
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.
Keywords
- density functional theory, mechanical, MoC nanomembrane, negative Poisson's ratio, optical
ASJC Scopus subject areas
- Chemical Engineering(all)
- Bioengineering
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
- Engineering(all)
- Mechanics of Materials
- Engineering(all)
- Mechanical Engineering
- Engineering(all)
- Electrical and Electronic Engineering
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In: NANOTECHNOLOGY, Vol. 28, No. 11, 115705, 16.02.2017.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Anisotropic mechanical and optical response and negative Poisson's ratio in Mo2C nanomembranes revealed by first-principles simulations
AU - Mortazavi, Bohayra
AU - Shahrokhi, Masoud
AU - Makaremi, Meysam
AU - Rabczuk, Timon
N1 - Funding information: B M and T R gratefully acknowledge the financial support by the European Research Council for the COMBAT project (Grant no. 615132).
PY - 2017/2/16
Y1 - 2017/2/16
N2 - 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.
AB - 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.
KW - density functional theory
KW - mechanical
KW - MoC nanomembrane
KW - negative Poisson's ratio
KW - optical
UR - http://www.scopus.com/inward/record.url?scp=85014576261&partnerID=8YFLogxK
U2 - 10.1088/1361-6528/aa5c29
DO - 10.1088/1361-6528/aa5c29
M3 - Article
C2 - 28205509
AN - SCOPUS:85014576261
VL - 28
JO - NANOTECHNOLOGY
JF - NANOTECHNOLOGY
SN - 0957-4484
IS - 11
M1 - 115705
ER -