The effects of stacking mode and thickness on the frictional behaviour of multilayer silicene
- Materials ScienceRSC advances
Understanding the contact behaviour of 2D materials in nanoscale is of great importance for their applications. In the present work, molecular dynamics simulation is employed to study the frictional…
Bending moduli for forty-four select atomic monolayers from first principles
- Materials ScienceNanotechnology
Bending moduli generally increase with thickness of the monolayer, while spanning three orders of magnitude between the different materials, and are prone to a higher degree of anisotropy relative to those with a rectangular lattice.
Bending moduli for thirty-two select atomic monolayers from first principles
- Materials Science
We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials…
Tensile strain effects on electronic and optical properties of functionalized diamondene-like Si4
- Materials Science, PhysicsJournal of Materials Science
Using first-principles calculations, we systematically investigate the structures and properties of diamondene-like silicon monolayer (Si4). The Si4 is verified to be dynamically stable by its phonon…
Promising two-dimensional nanocomposite for the anode of the lithium-ion batteries. Computer simulation
- Materials Science
Electrospun Nanofibers Embedded with Perovskite Quantum Dots
- Materials Science
Because of their tunable bandgap, wide visible emission wavelength, and high photoluminescence quantum yield and mobility, perovskite quantum dots (PQDs) have potential in various applications, such…
Perovskite Quantum Dots: Synthesis, Properties and Applications
This chapter gives an overviewof the synthesis of perovskite nanocrystals. The most commonly used methods are the precipitation method and the injection. Other methods are also mentioned briefly with…
Functionalized few-layer silicene nanosheets: stability, elastic, structural, and electronic properties.
- ChemistryPhysical chemistry chemical physics : PCCP
This paper presents an ab initio investigation, performed in the framework of density functional theory, on the properties of functionalized few-layer silicene nanosheets, denoted as Si2X2 bilayers…
SHOWING 1-10 OF 38 REFERENCES
Stacking-dependent electronic structure of bilayer silicene
- Materials Science, Physics
Bilayer silicene (BLS) is a class of material that possibly holds both topological and superconducting properties; however, its structure is not fully understood. By scanning stacking modes and…
Free-Standing Bilayer Silicene: The Effect of Stacking Order on the Structural, Electronic, and Transport Properties
We theoretically investigate the structural, electronic, and transport properties of bilayer silicene. Due to the large numbers of degrees of freedom permitted by the buckled structure of the…
Mechanical properties and fracture dynamics of silicene membranes.
- PhysicsPhysical chemistry chemical physics : PCCP
This work investigated, through density functional based tight-binding (DFTB), as well as reactive molecular dynamics (using ReaxFF), the mechanical properties of suspended single-layer silicene, and analysed the differences due to distinct edge morphologies, namely zigzag and armchair.
Optimized interatomic potential for silicon and its application to thermal stability of silicene
An optimized interatomic potential has been constructed for silicon using a modified Tersoff model. The potential reproduces a wide range of properties of Si and improves over existing potentials…
Buckled silicene formation on Ir(111).
- PhysicsNano letters
This work provides a method to fabricate high-quality silicene and an explanation for the formation of the buckled silicenes sheet.
Two- and one-dimensional honeycomb structures of silicon and germanium.
- PhysicsPhysical review letters
First-principles calculations of structure optimization, phonon modes, and finite temperature molecular dynamics predict that silicon and germanium can have stable, two-dimensional, low-buckled, honeycomb structures, which show remarkable electronic and magnetic properties, which are size and orientation dependent.
Fracture behavior of hydrogen-functionalized silicene nanosheets by molecular dynamics simulations
Understanding of the Buckling Distortions in Silicene
Silicene, the all Si analogue of graphene is structurally different due to the presence of buckling distortions in the individual six membered rings. The sufficiently strong coupling between the…