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For future nanoelectronic devices - such as room-temperature single electron transistors - the site-controlled formation of single Si nanocrystals (NCs) is a crucial prerequisite. Here, we report an approach to fabricate single Si NCs via medium-energy Si+ or Ne+ ion beam mixing of Si into a buried SiO2 layer followed by thermally activated phase separation. Binary collision approximation and kinetic Monte Carlo methods are conducted to gain atomistic insight into the influence of relevant experimental parameters on the Si NC formation process. Energy-filtered transmission electron microscopy is performed to obtain quantitative values on the Si NC size and distribution in dependence of the layer stack geometry, ion fluence and thermal budget. Employing a focused Ne+ beam from a helium ion microscope, we demonstrate site-controlled self-assembly of single Si NCs. Line irradiation with a fluence of 3000 Ne+/nm2 and a line width of 4 nm leads to the formation of a chain of Si NCs, and a single NC with 2.2 nm diameter is subsequently isolated and visualized in a few nanometer thin lamella prepared by a focused ion beam (FIB). The Si NC is centered between the SiO2 layers and perpendicular to the incident Ne+ beam., Comment: 10 pages, 6 figures

Si nanopillars of less than 50 nm diameter have been irradiated in a helium ion microscope with a focused Ne$^+$ beam. The morphological changes due to ion beam irradiation at room temperature and elevated temperatures have been studied with the transmission electron microscope. We found that the shape changes of the nanopillars depend on irradiation-induced amorphization and thermally driven dynamic annealing. While at room temperature, the nanopillars evolve to a conical shape due to ion-induced plastic deformation and viscous flow of amorphized Si, simultaneous dynamic annealing during the irradiation at elevated temperatures prevents amorphization which is necessary for the viscous flow. Above the critical temperature of ion-induced amorphization, a steady decrease of the diameter was observed as a result of the dominating forward sputtering process through the nanopillar sidewalls. Under these conditions the nanopillars can be thinned down to a diameter of 10 nm in a well-controlled manner. A deeper understanding of the pillar thinning process has been achieved by a comparison of experimental results with 3D computer simulations based on the binary collision approximation.

Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched nanostructures are investigated in the subsystem level, as well as in full assembly. The end product is a simple but versatile expression for the bandgap and band edge alignments of multiply-crossing Si nanowires for various diameters, number of crossings, and wire orientations. Further progress along this line can potentially topple the bottom-up approach for Si nanowire networks to a top-down design by starting with functionality and leading to an enabling structure., Comment: Published version, 5+2 pages (including supplementary material)

Nanostructures, especially of silicon, are of paramount importance for new generation solar cell applications. The key material requirements for solar cells are good electrical conductivity, confinement of excitons, and a tunable band-gap that allows for tandem arrangements to absorb a maximally large portion of the solar spectrum. However, to date, existing Si-based nanostructures have addressed these requirements individually. The difficulty is that these requirements are entangled in complex ways, so an effort to improve one can lead to a major trade-offs in the others. In this study, we report on a novel silicon nanostructure, where the key advance is that we have managed to satisfy all the abovementioned requirements simultaneously: We demonstrate that the excitons are confined, the bandgap is tunable, and the electrons can freely travel along the nc-Si network., Comment: 26 pages, 4 figures

We show that efficient simulations of the Kardar-Parisi-Zhang interface growth in 2 + 1 dimensions and of the 3-dimensional Kinetic Monte Carlo of thermally activated diffusion can be realized both on GPUs and modern CPUs. In this article we present results of different implementations on GPUs using CUDA and OpenCL and also on CPUs using OpenCL and MPI. We investigate the runtime and scaling behavior on different architectures to find optimal solutions for solving current simulation problems in the field of statistical physics and materials science., Comment: 14 pages, 8 figures, to be published in a forthcoming EPJST special issue on "Computer simulations on GPU"

We show that the emergence of different surface patterns (ripples, dots) can be well understood by a suitable mapping onto the simplest nonequilibrium lattice gases and cellular automata.Using this efficient approach difficult, unanswered questions of surface growth and its scaling can be studied. The mapping onto binary variables facilitates effective simulations and enables one to consider very large system sizes.We have confirmed that the fundamental Kardar-Parisi-Zhang (KPZ) universality class is stable against a competing roughening diffusion,while a strong smoothing diffusion leads to logarithmic growth, a mean-field type behavior in two dimensions.The model can also describe anisotropic surface diffusion processes effectively. By analyzing the time-dependent structure factor we give numerical estimates for the wavelength coarsening behavior., Comment: 7 pages, 7 figures, proc. of the invited talk presented at IINM-2011

We extend our 2+1 dimensional discrete growth model (PRE 79, 021125 (2009)) with conserved, local exchange dynamics of octahedra, describing surface diffusion. A roughening process was realized by uphill diffusion and curvature dependence. By mapping the slopes onto particles two-dimensional, nonequilibrium binary lattice model emerge, in which the (smoothing/roughening) surface diffusion can be described by attracting or repelling motion of oriented dimers. The binary representation allows simulations on very large size and time scales. We provide numerical evidence for Mullins-Herring or molecular beam epitaxy class scaling of the surface width. The competition of inverse Mullins-Herring diffusion with a smoothing deposition, which corresponds to a Kardar-Parisi-Zhang (KPZ) process generates different patterns: dots or ripples. We analyze numerically the scaling and wavelength growth behavior in these models. In particular we confirm by large size simulations that the KPZ type of scaling is stable against the addition of this surface diffusion, hence this is the asymptotic behavior of the Kuramoto-Sivashinsky equation as conjectured by field theory in two dimensions, but has been debated numerically. If very strong, normal surface diffusion is added to a KPZ process we observe smooth surfaces with logarithmic growth, which can describe the mean-field behavior of the strong-coupling KPZ class. We show that ripple coarsening occurs if parallel surface currents are present, otherwise logarithmic behavior emerges., Comment: 13 pages 16 figures, 1 Table, accepted version in PRE

We show that d+1-dimensional surface growth models can be mapped onto driven lattice gases of d-mers. The continuous surface growth corresponds to one dimensional drift of d-mers perpendicular to the (d-1)-dimensional "plane" spanned by the d-mers. This facilitates efficient, bit-coded algorithms with generalized Kawasaki dynamics of spins. Our simulations in d=2,3,4,5 dimensions provide scaling exponent estimates on much larger system sizes and simulations times published so far, where the effective growth exponent exhibits an increase. We provide evidence for the agreement with field theoretical predictions of the Kardar-Parisi-Zhang universality class and numerical results. We show that the (2+1)-dimensional exponents conciliate with the values suggested by Lassig within error margin, for the largest system sizes studied here, but we can't support his predictions for (3+1)d numerically., Comment: Revised version, to appear in PRE. 7 pages, 4 figures, 1 Table

We show that a 2+1 dimensional discrete surface growth model exhibiting Kardar-Parisi-Zhang (KPZ) class scaling can be mapped onto a two dimensional conserved lattice gas model of directed dimers. In case of KPZ height anisotropy the dimers follow driven diffusive motion. We confirm by numerical simulations that the scaling exponents of the dimer model are in agreement with those of the 2+1 dimensional KPZ class. This opens up the possibility of analyzing growth models via reaction-diffusion models, which allow much more efficient computer simulations., Comment: 5 pages, 4 figures, final form to appear in PRE

Binary collision simulations of high-fluence 1 keV Si ion implantation into 8 nm thick SiO2 films on (001)Si were combined with kinetic Monte Carlo simulations of Si nanocrystal (NC) formation by phase separation during annealing. For nonvolatile memory applications, these simulations help to control size and location of NCs. For low concentrations of implanted Si, NCs form via nucleation, growth and Ostwald ripening, whereas for high concentrations Si separates by spinodal decomposition. In both regimes, NCs form above a thin NC free oxide layer at the SiO2/Si interface. This, self-adjusted layer has just a thickness appropriate for NC charging by direct electron tunneling. Only in the nucleation regime the width of the tunneling oxide and the mean NC diameter remain constant during a long annealing period. This behavior originates from the competition of Ostwald ripening and Si loss to the Si/SiO2 interface. The process simulations predict that, for nonvolatile memories, the technological demands on NC synthesis are fulfilled best in the nucleation regime., Comment: RevTeX4, 3 pages, 3 figures, to be published in Appl. Phys. Lett