相关论文: Mechanical behavior, bonding nature, and defect pr…
Recently emerging large-area single-layer MoS2 grown by chemical vapor deposition has triggered great interest due to its exciting potential for applications in advanced electronic and optoelectronic devices. Unlike gapless graphene, MoS2…
The interplay of magnetism and superconductivity (SC) has been a focus of interest in condensed matter physics for decades. EuFe2As2 has been identified as a potential platform to investigate interactions between structural, magnetic,…
The selective adsorption of a corrosive gas, SO$_2$, into two microporous pillared paddle-wheel frameworks M(bdc)(ted)0.5 [M = Ni, Zn; bdc = 1,4-benzenedicarboxylate; ted = triethylenediamine] is studied by volumetric adsorption…
MoS2 atomic layers have recently attracted much interest because of their two-dimensional structure as well as tunable optical, electrical, and mechanical properties for next generation electronic and electro-optical devices. Here we have…
A new two-dimensional material { Mg2B4C2, belonging to the family of the conventional superconductor MgB2, is theoretically predicted to exhibit superconductivity with critical temperature Tc estimated in the 47-48 K range (predicted using…
Molecular dynamics simulations are performed to investigate the buckling of single-layer MoS2 under uniaxial compression. The strain rate is found to play an important role on the critical buckling strain, where higher strain rate leads to…
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…
Heusler compounds form a numerous class of intermetallics, which include two families of compositions ABC and AB2C, usually referred to as half- and full-Heusler compounds, respectively. Given their tunable electronic properties, made…
We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4. The structural parameters are found to be in good agreement with experimental results. The single…
Ab intio calculations were done to investigate the structural, elastic, electronic and optical properties of the Cd-containing theoretically predicted MAX phase, Ti2CdN, in comparison with the isostructural and already synthesized phase,…
Two-dimensional materials (2DM) have attracted much interest due to their distinct optical, electronic, and catalytic properties. These properties can be by tuned a range of methods including substitutional doping or, as recently…
Elastic properties of materials are an important factor in their integration in applications. Chemical vapor deposited (CVD) monolayer semiconductors are proposed as key components in industrial-scale flexible devices and building blocks of…
Symmetry plays an important role in determining the physical properties in condensed matter physics, as the symmetry operations of any physical property must include the symmetry operations of the point group of the crystal. As a…
Using density-functional theory, we have analyzed the phase behavior of binary mixtures of hard rods of different lengths and diameters. Previous studies have shown a strong tendency of smectic phases of these mixtures to segregate and, in…
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries,…
Combination of different nontrivial topological states in a single material is capable of realizing multiple functionalities and exotic physics, but such materials are still very sparse. We report herein the results of magnetotransport…
Controlling the interconnection of neighboring seeds (nanoflakes) to full coverage of the textured substrate is the main challenge for the large-scale conformal growth of atomic-thick transition metal dichalcogenides by chemical vapor…
Two dimensional simulations of non-cohesive granular matter in a biaxial shear tester are discussed. The effect of particle elasticity on the mechanical behavior is investigated using two complementary distinct element methods (DEM): Soft…
Materials either have a high hardness or excellent ductility, but rarely both at the same time. Mo$_2$BC is one of the only crystalline materials that simultaneously has a high Vickers hardness and is also relatively ductile. The origin of…
By equilibrating condensed DNA arrays against reservoirs of known osmotic stress and examining them with several structural probes, it has been possible to achieve a detailed thermodynamic and structural characterization of the change…