Related papers: Temperature Dependent Failure of Atomically Thin M…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
Transition metal dichalcogenide (TMD) bilayers with an interlayer twist exhibit a moire super-period, whose effects can manifest in both structural and electronic properties. Atomic displacements can lead to reconstruction into domains of…
Isolated kinks on thermally fluctuating (1/2)<111> screw, <100> edge and (1/2)<111> edge dislocations in bcc iron are simulated under zero stress conditions using molecular dynamics (MD). Kinks are seen to perform stochastic motion in a…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
The novel carbon allotrope with particular and unique 2D arrangement of carbon atoms similar to a Cairo pentagonal tiling, with interplay of $sp^{3}$ and $sp^{2}$ hybridized carbon atoms is called of Penta-graphene (PG). Previous…
In the present study we employed density functional theory calculations to investigate the mechanical behavior, bonding nature and defect processes of the new ordered MAX phase Mo2ScAlC2. The mechanical stability of the compound is verified…
A comprehensive study of second harmonic generation on thermally oxidized MoS2 flakes with thickness ranging from monolayer up to seven layers is presented. Observing the fundamental nonlinear behavior for non-treated and oxidized MoS2…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
Finite-temperature properties of graphene monolayers under tensile stress have been studied by path-integral molecular dynamics (PIMD) simulations. This method allows one to consider the quantization of vibrational modes in these…
Single-layer MoS2 is a direct-gap semiconductor whose electronic band structure strongly depends on the strain applied to its crystal lattice. While uniaxial strain can be easily applied in a controlled way, e.g., by bending of a flexible…
Single layer molybdenum disulfide (SLMoS2), a semiconductor possesses intrinsic bandgap and high electron mobility, has attracted great attention due to its unique electronic, optical, mechanical and thermal properties. Although thermal…
Monolayer antimonene has drawn the attention of research communities due to its promising physical properties. But mechanical properties of antimonene is still largely unexplored. In this work, we investigate the mechanical properties and…
In this work, we investigate the thermal and electrical properties of oxygen-functionalized M2CO2 (M = Ti, Zr, Hf) MXenes using first-principles calculations. Hf2CO2 is found to exhibit a thermal conductivity better than MoS2 and…
The sharp growth of the fracture toughness after brittle-ductile transition happens at grain sizes approximately equal to the plastic zone size. Here we analyze the influence of the grain boundary on the evolution of the ensemble of…
Two-dimensional (2D) materials are a new class of materials with interesting physical properties and ranging from nanoelectronics to sensing and photonics. In addition to graphene, the most studied 2D material, monolayers of other layered…
Itinerant ferromagnetism at room temperature is a key ingredient for spin transport and manipulation. Here, we report the realization of nearly-room-temperature itinerant ferromagnetism in Co doped Fe5GeTe2 thin flakes. The ferromagnetic…
We study the thermal effects on the frictional properties of atomically thin sheets. We simulate a simple model based on the Prandtl-Tomlinson model that reproduces the layer dependence of friction and strengthening effects seen in AFM…
Thermal properties of graphene display peculiar characteristics associated to the two-dimensional nature of this crystalline membrane. These properties can be changed and tuned in the presence of applied stresses, both tensile and…
The development of two-dimensional (2D) room temperature magnets is of great significance to the practical application of spintronic devices. However, the number of synthesized intrinsic 2D magnets is limited and the performances of them…
Very recently, two-dimensional(2D) boron sheets (borophene) with rectangular structure has been grown successfully on single crystal Ag(111) substrates.The fabricated boroprene is predicted to have unusual mechanical properties. We…