No Arabic abstract
The ballistic performance of electron transport in nanowire transistors is examined using a 10 orbital sp3d5s* atomistic tight-binding model for the description of the electronic structure, and the top-of-the-barrier semiclassical ballistic model for calculation of the transport properties of the transistors. The dispersion is self consistently computed with a 2D Poisson solution for the electrostatic potential in the cross section of the wire. The effective mass of the nanowire changes significantly from the bulk value under strong quantization, and effects such as valley splitting strongly lift the degeneracies of the valleys. These effects are pronounced even further under filling of the lattice with charge. The effective mass approximation is in good agreement with the tight binding model in terms of current-voltage characteristics only in certain cases. In general, for small diameter wires, the effective mass approximation fails.
As impermeable to gas molecules and at the same time transparent to high-energy ions, graphene has been suggested as a window material for separating a high-vacuum ion beam system from targets kept at ambient conditions. However, accumulation of irradiation-induced damage in the graphene membrane may give rise to its mechanical failure. Using atomistic simulations, we demonstrate that irradiated graphene even with a high vacancy concentration does not show signs of such instability, indicating a considerable robustness of graphene windows. We further show that upper and lower estimates for the irradiation damage in graphene can be set using a simple model.
Molecular dynamics simulations have been performed to understand the influence of temperature on the tensile deformation and fracture behavior of $<$111$>$ BCC Fe nanowires. The simulations have been carried out at different temperatures in the range 10-1000 K employing a constant strain rate of $1times$ $10^8$ $s^{-1}$. The results indicate that at low temperatures (10-375 K), the nanowires yield through the nucleation of a sharp crack and fails in brittle manner. On the other hand, nucleation of multiple 1/2$<$111$>$ dislocations at yielding followed by significant plastic deformation leading to ductile failure has been observed at high temperatures in the range 450-1000 K. At the intermediate temperature of 400 K, the nanowire yields through nucleation of crack associated with many mobile 1/2$<$111$>$ and immobile $<$100$>$ dislocations at the crack tip and fails in ductile manner. The ductile-brittle transition observed in $<$111$>$ BCC Fe nanowires is appropriately reflected in the stress-strain behavior and plastic strain at failure. The ductile-brittle transition increases with increasing nanowire size. The change in fracture behavior has been discussed in terms of the relative variations in yield and fracture stresses and change in slip behavior with respect to temperature. Further, the dislocation multiplication mechanism assisted by the kink nucleation from the nanowire surface observed at high temperatures has been presented.
We use our recently proposed accelerated dynamics algorithm (Tiwary & van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucleation of dislocations in pristine Gold nanopillars under realistic loads. While maintaining fully atomistic resolution, we achieve the fraction of a second time-scale regime. We find that the activation free energy depends significantly on the driving force (stress or strain) and temperature, leading to very high activation entropies. We also perform compression tests on Gold nanopillars for strain rates varying between 7 orders of magnitudes, reaching as low as 10^3/s. Our calculations show the quantitative effects on the yield point of unrealistic strain-rate Molecular Dynamics calculations: we find that while the failure mechanism for <001> compression of Gold nanopillars remains the same across the entire strain-rate range, the elastic limit (defined as stress for nucleation of the first dislocation) depends significantly on the strain-rate. We also propose a new methodology that overcomes some of the limits in our original accelerated dynamics scheme (and accelerated dynamics methods in general). We lay out our methods in sufficient details so as to be used for understanding and predicting deformation mechanism under realistic driving forces for various problems.
Atomistic quantum transport simulation of realistically large devices is computationally very demanding. The widely used mode space (MS) approach can significantly reduce the numerical cost but good MS basis is usually very hard to obtain for atomistic full-band models. In this work, a robust and parallel algorithm is developed to optimize the MS basis for atomistic nanowires. This enables tight binding non-equilibrium Greens function (NEGF) simulation of nanowire MOSFET with realistic cross section of $rm 10nmtimes10nm$ using a small computer cluster. This approach is applied to compare the performance of InGaAs and Si nanowire nMOSFETs with various channel lengths and cross sections. Simulation results with full-band accuracy indicate that InGaAs nanowire nMOSFETs have no drive current advantage over their Si counterparts for cross sections up to about $rm 10nmtimes10nm$.
We present a simple model to describe the lowest-subbands surface scattering in locally oxidized silicon nanowires grown in the [110] direction. To this end, we employ an atomistically scaled effective mass model projected from a three-dimensional effective mass equation and apply a quantum transport formalism to calculate the conductance for typical potential profiles. Comparison of our results with hole-transport calculations using atomistic models in conjunction with density functional theory (DFT) points to an intra-subband scattering mechanism from a potential well.