Stacking change in MoS2 bilayers induced by interstitial Mo impurities

@article{Corts2018StackingCI,
  title={Stacking change in MoS2 bilayers induced by interstitial Mo impurities},
  author={Natalia Cort{\'e}s and Luis Rosales and Pedro A. Orellana and Andr{\'e}s Ayuela and Jhon W. Gonz{\'a}lez},
  journal={Scientific Reports},
  year={2018},
  volume={8}
}
We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS2 bilayers. We find that interstitial Mo impurities are able to reverse the well-known stability order of the pristine bilayer, because the most stable form of stacking changes from AA’ (undoped) into AB’ (doped). The occurrence of Mo impurities in different positions shows their split electronic levels in the energy gap, following octahedral and tetrahedral crystal fields. The… 
10 Citations

Figures from this paper

Strain-induced phase transition in CrI3 bilayers
A monolayer of CrI3 is a two-dimensional crystal in its equilibrium configuration is a ferromagnetic semiconductor. In contrast, two coupled layers can be ferromagnetic, or antiferromagnetic
The effect of the stacking arrangement on the device behavior of bilayer MoS2 FETs
The effect of three different interlayer stacking arrangements of bilayer (BL) molybdenum disulfide (MoS 2 ) channel material on the device behavior of p - and n -metal–oxide–semiconductor
Step-like band alignment and stacking-dependent band splitting in trilayer TMD heterostructures.
TLDR
The results reveal that 2H stacking can enhance valence band splitting, while 3R stacking has a significant influence on conduction band splitting in trilayer TMD monolayers.
Synthesis and structural characterization of MoS2 micropyramids
Two-dimensional (2D) materials based on molybdenum sulfide (MoS2) have shown promising applications in semiconductors, optoelectronics, and catalysis. The variety of applications implies a controlled
Differentiating Polymorphs in Molybdenum Disulfide via Electron Microscopy
TLDR
Scanning transmission electron microscopy-annular dark field imaging has emerged as the most effective and reliable approach for identifying the different phases in MoS2 and other 2D materials because its images can be directly correlated to the atomic structures.
V$_2$C-based lithium batteries: The influence of magnetic phase and Hubbard interaction
MXenes are a family of two-dimensional materials that could be attractive for use as electrodes in lithium batteries due to their high specific capacity. For this purpose, it is necessary to evaluate
Highly anisotropic thermoelectric properties of carbon sulfide monolayers.
  • J. González
  • Materials Science
    Journal of physics. Condensed matter : an Institute of Physics journal
  • 2019
TLDR
The results indicate that strain-induced response could be an effective method to control the electronic response and the thermoelectric performance.
A theoretical study of adsorbed non-metallic atoms on magnesium chloride monolayers
A detailed study involving non-metallic atoms (boron, nitrogen and carbon atoms) adsorbed on magnesium chloride (MgCl2) monolayers has been performed by density functional theory.

References

SHOWING 1-10 OF 132 REFERENCES
Electronic structures of defects and magnetic impurities in MoS2 monolayers
TLDR
VB group impurity elements, such as Ta, substituting Mo to achieve negative formation energy values with impurity states all sitting at less than 0.1 eV from the valence band maximum (VBM), are identified as the optimal p-type dopant candidates for p-doping of MoS2.
Incorporating isolated molybdenum (Mo) atoms into bilayer epitaxial graphene on 4H-SiC(0001).
TLDR
These findings demonstrate a simple and stable method to incorporate single transition metal dopants into the graphene lattice to tune its electronic and magnetic properties for possible use in graphene spin devices.
Band gap engineering of MoS2 upon compression
Molybdenum disulfide (MoS2) is a promising candidate for 2D nanoelectronic devices, which shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS2 upon
Theoretical study on strain induced variations in electronic properties of 2H-MoS2 bilayer sheets
The strain dependence of the electronic properties of bilayer sheets of 2H-MoS2 is studied using ab initio simulations based on density functional theory. An indirect band gap for bilayer MoS2 is
Phase Transition of MoS2 Bilayer Structures
In the present study, using density functional calculations we have investigated a possible mechanism for the structural phase transition of the semiconducting bilayer 2H-MoS2 via lithiation. The
Vapor Phase Growth and Imaging Stacking Order of Bilayer Molybdenum Disulfide
Various stacking patterns have been predicted in few-layer MoS2, strongly influencing its electronic properties. Bilayer MoS2 nanosheets have been synthesized by vapor phase growth. It is found that
Density functional theory study of Fe adatoms adsorbed monolayer and bilayer MoS2 sheets
Functionalization of MoS2 sheet (monolayer and bilayer) by the adsorption of transition metal Fe adatom to its surface and interlayer has been investigated computationally using first-principles
Tuning Electronic Structure of Bilayer MoS2 by Vertical Electric Field: A First-Principles Investigation
Interest in the two-dimensional MoS2 material is consistently increasing because of its many potential applications, in particular in the next-generation nanoelectronic devices. By means of density
Local strain engineering in atomically thin MoS2.
TLDR
A nonuniform tight-binding model is developed to calculate the electronic properties of MoS2 nanolayers with complex and realistic local strain geometries, finding good agreement with the experimental results.
Electronic and Magnetic Properties Modulated by Adsorption of 3d Transition Metal Atoms in Monolayer and Bilayer MoS2 Sheets
The adsorption effects of 3d transitional metal (TM) adatoms on electronic and magnetic properties of monolayer and bilayer MoS2 sheets have been investigated by using first-principle calculations
...
1
2
3
4
5
...