Auxetic Tetrahex Carbon with Ultrahigh Strength and a Direct Band Gap

@article{Wei2020AuxeticTC,
  title={Auxetic Tetrahex Carbon with Ultrahigh Strength and a Direct Band Gap},
  author={Qun Wei and Guang Yang and Xihong Peng},
  journal={Physical Review Applied},
  year={2020}
}
Tetrahex-carbon is a recently predicted two dimensional (2D) carbon allotrope which is composed of tetragonal and hexagonal rings. Unlike flat graphene, this new 2D carbon structure is buckled, possesses a direct band gap ~ 2.6 eV and high carrier mobility with anisotropic feature. In this work, we employ first-principles density-functional theory calculations to explore mechanical properties of tetrahex-C under uniaxial tensile strain. We find that tetrahex-C demonstrates ultrahigh ideal… 

Figures from this paper

A new 2D auxetic CN2 nanosheet with high energy and strength

The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings

Enhanced carrier mobility in anisotropic 2D tetrahex-carbon through strain engineering

A recently predicted two dimensional (2D) carbon allotrope, tetrahex-carbon consisting of tetragonal and hexagonal rings, draws research interests due to its unique mechanical and electronic

A new 2D auxetic CN2 nanostructure with high energy density and mechanical strength.

TLDR
The existence of a new two dimensional CN2 structure was predicted using ab initio molecular dynamics (AIMD) and density-functional theory calculations and possesses exotic mechanical properties with a negative Poisson's ratio and an anisotropic Young's modulus, indicating its potential applications as a high energy density material.

Mechanical properties of Tetragraphene single-layer: A Molecular Dynamics Study

A quasi-2D semiconductor carbon allotrope called tetrahexcarbon , also named tetragraphene , was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and

New stable two dimensional silicon carbide nanosheets

New stable crystal structures of C and GeC2 predicted from first-principles calculations.

Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly

References

SHOWING 1-10 OF 55 REFERENCES

Mechanical properties of monolayer penta-graphene and phagraphene: a first-principles study.

TLDR
A new physical explanation for penta-graphene's negative Poisson's ratio is proposed based on the atomic de-wrinkling mechanism, driven by the local Hellman-Feynman force on each atom.

Structural and electronic properties of T graphene: a two-dimensional carbon allotrope with tetrarings.

TLDR
It is demonstrated that buckled T graphene has Dirac-like fermions and a high Fermi velocity similar to graphene even though it has nonequivalent bonds and possesses no hexagonal honeycomb structure.

Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics.

TLDR
Black phosphorus (BP), the most stable allotrope of phosphorus with strong intrinsic in-plane anisotropy, is reintroduced to the layered-material family and shows great potential for thin-film electronics, infrared optoelectronics and novel devices in which anisotropic properties are desirable.

Penta-graphene: A new carbon allotrope

TLDR
It is shown that penta-graphene, composed of only carbon pentagons and resembling Cairo pentagonal tiling, is dynamically, thermally, and mechanically stable, and exhibits negative Poisson's ratio, a large band gap, and an ultrahigh mechanical strength.

Sign-tunable Poisson's ratio in semi-fluorinated graphene.

TLDR
This work reports the existence of in-plane negative Poisson's ratio in a two-dimensional convex structure of newly synthesized semi-fluorinated graphene by using first-principles calculations and finds that the sign of the Poisson’s ratio can be tuned by the applied strain.

Superior mechanical flexibility of phosphorene and few-layer black phosphorus

Recently, fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to

Tuning the electronic properties of semiconducting transition metal dichalcogenides by applying mechanical strains.

TLDR
The results suggest that mechanical strains reduce the band gap of semiconducting TMDs causing an direct-to-indirect band gap and a semiconductor- to-metal transition, and highlight the importance of tensile and pure shear strains in tuning the electronic properties of T MDs.

Ab initio calculation of ideal strength and phonon instability of graphene under tension

Received 14 May 2007; revised manuscript received 16 June 2007; published 28 August 2007 Graphene-based sp 2 -carbon nanostructures such as carbon nanotubes and nanofibers can fail near their ideal

Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene

Recently fabricated two-dimensional phosphorene crystal structures have demonstrated great potential in applications of electronics. In this paper, strain effect on the electronic band structure of

Two-dimensional carbon topological insulators superior to graphene

TLDR
It is demonstrated that this unique carbon framework has topologically nontrivial electronic structures with the Z2 topological invariant of v = 1 which is quite promising for hosting the quantum spin Hall effect (QSHE) in an experimentally accessible low temperature regime (<7 K).
...