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RISEffect of external strain on electronic structure of stanene
In this article we study the effect of applied strain on the electronic and mechanical properties of stanene, the Tin counterpart of graphene. Due to the relatively large intrinsic spin–orbit coupling we used the ...
Effect of Temperature on Young's Modulus of Graphene
The temperature dependence of the thermo-mechanical behavior of materials is of great
importance in many engineering applications where the precise properties of materials
over an extended temperature range ...
Transport properties of an armchair boron-nitride nanoribbon embedded between two graphene electrodes
Transport properties of an armchair boron-nitride nanoribbon (ABNNR) between two armchair
graphene nanoribbons (AGNRs) have been studied using the tight binding approach in the nearest
neighbor approximation. ...
Electronic and optical properties of boron phosphide/blue phosphorus heterostructures
The van der Waals (vdW) heterostructures are emerging as promising structures for future possible optoelectronic devices. Motivated by the recent studies on vdW heterostructures with their fascinating physical properties, ...
Morphology and ion diffusion in PEDOT:Tos. A coarse grained molecular dynamics simulation
A Martini coarse-grained Molecular Dynamics (MD) model for the doped conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is developed. The morphology of PEDOT:Tos (i.e. PEDOT doped with molecular tosylate) and its ...
Electronic structure and optical properties of novel monolayer gallium nitride and boron phosphide heterobilayers
Motivated by the increasing number of studies on optoelectronic applications of van der Waals (vdW) heterostructures, we have investigated the electronic and optical properties of monolayer gallium nitride (MGaN) and boron ...
Computational microscopy study of the granular structure and pH dependence of PEDOT:PSS
Computational microscopy based on Martini coarse grained molecular dynamics -MD- simulations of a doped conducting polymer poly-3,4-ethylenedioxythiophene-polystyrene sulfonate -best known as PEDOT:PSS- was performed ...
Lateral Spin Valve Based on the Two-Dimensional CrN/P/CrN Heterostructure
We propose a spin valve based on a blue-phosphorus monolayer sandwiched between two half-metallic two-dimensional
Cr
N
layers. We use density-functional theory combined with Boltzmann transport theory to investigate ...
Boron Phosphide van der Waals p-n Junction via Molecular Adsorption
We propose a p-n junction diode based on the adsorption of tetrathiafulvalene (TTF) and tetracyanoquinodimethane (TCNQ) molecules on a monolayer of boron phosphide (MBP). We use density functional theory and a simple ...
Optical properties of Graphene nano ribbon embedded between two Boron-Nitride nano ribbon
In this work we investigate the optical properties of an Armchair Graphene nano ribbon (AGNR) embedded between two Boron-Nitride nano ribbon (BNNR). The Hamiltonian of nano ribbons is described in the tight binding method ...