Sharif Digital Repository

The band gap offset is an effect of coordination numbers (CNs) of atom reduction at the edge of transversal cross-section of Silicon nanowires (SiNWs). In this paper, a hierarchical multi-scale technique is developed to model the edge effect on the band gap shift of SiNWs since the geometric effect is dominant in the energy gap due to the appearance of strain in the self-equilibrium state. The multi-scale model is performed based on the molecular dynamics approach and finite element method for the micro- (atomistic) and macro-scale levels, respectively. The Cauchy–Born (CB) hypothesis is used to relate the atomic positions to the continuum field through the deformation gradient. Finally, the... 

The band gap offset is an effect of coordination numbers (CNs) of atom reduction at the edge of transversal cross-section of Silicon nanowires (SiNWs). In this paper, a hierarchical multi-scale technique is developed to model the edge effect on the band gap shift of SiNWs since the geometric effect is dominant in the energy gap due to the appearance of strain in the self-equilibrium state. The multi-scale model is performed based on the molecular dynamics approach and finite element method for the micro- (atomistic) and macro-scale levels, respectively. The Cauchy-Born (CB) hypothesis is used to relate the atomic positions to the continuum field through the deformation gradient. Finally, the... 

The phenomena of surface, interface, and size effects are the determinative factors in the prediction of the mechanical behavior of multiphase nanowires. The interatomic bond lengths and charge density distribution associated with the surface and interface layers of the relaxed configuration of such nanostructures, in the absence of any external loadings, differ from those of the bulk remarkably. Second strain gradient theory due to its competency in capturing the above mentioned effects will be employed to examine the relaxation of carbon-coated silicon nanowire, carbon nanoshell, and silicon nanowire. Using this theory their effective Young's modulus will also be estimated. To this end,... 

We study the thermal properties of ultra-narrow silicon nanowires (NW) with diameters from 3 nm to 12 nm. We use the modified valence-force-field method for computation of phononic dispersion and the Boltzmann transport equation for calculation of phonon transport. Phonon dispersion in ultra-narrow 1D structures differs from dispersion in the bulk and dispersion in thicker NWs, which leads to different thermal properties. We show that as the diameter of the NW is reduced the density of long-wavelength phonons per cross section area increases, which increases their relative importance in carrying heat compared with the rest of the phonon spectrum. This effect, together with the fact that... 

We study the effect of confinement on the phonon properties of ultra-narrow silicon nanowires of side sizes of 1 nm to 10 nm. We use the modified valence force field (MVFF) method to compute the phononic dispersion and extract the density of states, the transmission function, the sound velocity, the ballistic thermal conductance and boundary-scattering-limited diffusive thermal conductivity. We find that the phononic dispersion and the ballistic thermal conductance are functions of the geometrical features of the structures, i.e., the transport orientation and confinement dimension. The phonon group velocity and thermal conductance can vary by a factor of two depending on the geometrical... 

The application of silicon nanowire (SiNW) biosensor as a subtle, label-free, and electrical tool has been extensively demonstrated by several researchers over the past few decades. Human ability to delicately fabricate and control its chemical configuration, morphology, and arrangement either separately or in combination with other materials as lead to the development of a nanomaterial with specific and efficient electronic and catalytic properties useful in the fields of biological sciences and renewable energy. This review illuminates on the various synthetic methods of SiNW, with its optical and electrical properties that make them one of the most applicable nanomaterials in the field of... 

We have conducted Molecular Dynamics (MD) simulations with the Environment-Dependent Interatomic Potential (EDIP) to obtain the natural frequency of ultra-thin Silicon Nanowires (SiNWs) with various crystallographic structures, boundary conditions and dimensions. As expected, results show that the mechanical properties of SiNWs are size-/orientation-dependent. The observed phenomena are ascribed to the surface effects which become dominant due to the large surface-to-volume number of atoms at the investigated range of dimensions. Due to their accuracy, atomistic simulations are widely accepted for the investigations of such nano-scaled systems; however, they suffer from high computational... 

The classical methods utilized for modeling nano-scale systems are not practical because of the enlarged surface e ects that appear at small dimensions. Contrarily, implementing more accurate methods is followed by prolonged computations as these methods are highly dependent on quantum and atomistic models, and they can be employed for very small sizes in brief time periods. In order to speed up the Molecular Dynamics (MD) simulations of the silicon structures, Coarse-Graining (CG) models are put forward in this research. The procedure involves establishing a map between the main structure's atoms and the beads comprising the CG model and modifying the parameters of the system so that the... 

In this article, we have used quantum and semiclassical models to analyse the electrical characteristics of gate all around silicon nanowire transistor (GAA SNWT). A quantum mechanical transport approach based on non-equilibrium Green's function (NEGF) method with the use of mode space approach in the frame work of effective mass theory has been employed for this analysis. Semiclassical drift diffusion mode space (DDMS) approach has also been used for the simulation of GAA SNWT. We have studied the short-channel effects on the performance of GAA SNWT and evaluated the variation of the threshold voltage, the subthreshold slope (SS), the leakage current and the drain-induced barrier lowering...