PSI (ψ)-graphene is a dynamically and thermally stable two-dimensional (2D) allotrope of carbon composed of 5-6-7 carbon rings. Herein, we study the opto/mechanical behavior of two graphene allotropes, Ψ-graphene and its hydrogenated form, Ψ-graphane under uniaxial and biaxial strain using…
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…
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…
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…
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…
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…
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…
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…
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…
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…
نسل جدید سلول های خورشیدی، پروسکایت های هیبریدی آلی-معدنی گزارشات اخیر طول نفوذ بیش از μm1 را برای الکترون-حفره در پروسکایت های ترکیبیِ هالوژن دارِ آلی-معدنی نشان…