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مقالات ما

Strain induced NDR and rectification behavior of the γ-graphyne nanotubes

Current-voltage characteristics of armchair and zigzag γ-graphyne nanotubes with three different diameters under uniaxial strain are investigated by using first-principles quantum transport calculations through density functional theory (DFT) and non-equilibrium Green's function (NEGF) method. It is shown that for a…
بهمن 12, 1397

by مدیر ارشد

151 hits

DFT study of electronic structure and optical properties of layered two-dimensional CH3NH3PbX3 (X=Cl, Br, I)

Two-dimensional (2D) organic–inorganic hybrid halide perovskites (OIHPs) have been considered by researchers in the field of solar cells due to their high-temperature stability. In this paper, the electronic and optical properties of single-layer (SL) and multilayer (ML) structures of MAPbX3…
بهمن 12, 1397

by مدیر ارشد

229 hits

DFT Study of Mechanical Properties and Stability of Cubic Methylammonium Lead Halide Perovskites (CH3NH3PbX3, X…

In this study, using the density functional theory, the mechanical properties of methylammonium lead halide perovskites (CH3NH3PbX3, X = I, Br, Cl) were investigated. Young’s modulus, bulk modulus, and shear modulus, Poisson’s ratio, and many other parameters were calculated using…
بهمن 12, 1397

by مدیر ارشد

369 hits

Nonlinear Electronic Transport Behavior of Υ -Graphyne Nanotubes

In this paper, we have investigated the electronic transport properties and current-voltage characteristics of the armchair and zigzag Υ -graphyne nanotubes by the SIESTA and TRANSIESTA packages including density functional theory and nonequilibrium Green's function for the four chiral vectors…
بهمن 12, 1397

by مدیر ارشد

130 hits

Mechanical and strain-tunable electronic properties of the SnS monolayer

By means of first-principles calculations, the mechanical properties and the strain-dependent electronic band structure of the orthorhombic SnS monolayer were investigated. In an attempt to investigate the elasticity of this material, six deformation modes were considered. The stability of this…
بهمن 12, 1397

by مدیر ارشد

144 hits

Hydrogen adsorption on decorated graphyne and its analogous with Na

In this paper, we have addressed the structural stability and hydrogen storage capability of single side and double side Na-decorated γ-Graphyne, Graphyne-like Boron Nitride and CCBN-yne, using three methods of density functional theory approximation: PBEsol, vdW-DF2-B86R and vdW-DF2. We also…
بهمن 12, 1397

by مدیر ارشد

144 hits

Mechanical properties of graphyne and its analogous decorated with Na and Pt

In this paper, the mechanical properties of Na and Pt decorated arrays of 2D graphyne sheet is investigated. The proposed structures are consisted of Na and Pt decorated graphyne sheet (CC), analogous system of Boron nitride sheet (BN-yne), and graphyne-like…
بهمن 12, 1397

by مدیر ارشد

145 hits

The temperature effect on mechanical properties of silicon carbide sheet based on density functional treatment

In the current work, mechanical properties of SiC graphene sheet and influence of temperature on those properties are studied. The purpose of this work is to investigate the temperature dependency of the Young’s modulus and Bulk’s modulus of SiC graphene…
آذر 11, 1397

by مدیر ارشد

240 hits

Mechanical properties of two-dimensional graphyne sheet, analogous system of BN sheet and graphyne-like BN sheet

In this paper, the mechanical properties of two-dimensional structures of gamma graphyne and analogous system of BN sheet (BN-yne) and also the graphyne-like BN sheet, such as In-plane stiffness, Bulk and Shear moduli and Poisson׳s ratio were studied. Also, elastic…
آذر 11, 1397

by مدیر ارشد

258 hits

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