Vacancy clustering and diffusion in silicon: Kinetic lattice Monte Carlo simulations

Diffusion and clustering of lattice vacancies in silicon as a function of temperature, concentration, and interaction range are investigated by Kinetic Lattice Monte Carlo simulations. It is found that higher temperatures lead to larger clusters with shorter lifetimes on average, which grow by attracting free vacancies, while clusters at lower temperatures grow by aggregation of smaller clusters. Long interaction ranges produce enhanced diffusivity and fewer clusters. Greater vacancy concentrations lead to more clusters, with fewer free vacancies, but the size of the clusters is largely independent of concentration. Vacancy diffusivity is shown to obey power law behavior over time, and the exponent of this law is shown to increase with concentration, at fixed temperature, and decrease with temperature, at fixed concentration.Comment: 14 pages, 12 figures. To appear in Physical Review

Simulation of phosphorus implantation into silicon with a single-parameter electronic stopping power model

We simulate dopant profiles for phosphorus implantation into silicon using a new model for electronic stopping power. In this model, the electronic stopping power is factorized into a globally averaged effective charge Z1*, and a local charge density dependent electronic stopping power for a proton. There is only a single adjustable parameter in the model, namely the one electron radius rs0 which controls Z1*. By fine tuning this parameter, we obtain excellent agreement between simulated dopant profiles and the SIMS data over a wide range of energies for the channeling case. Our work provides a further example of implant species, in addition to boron and arsenic, to verify the validity of the electronic stopping power model and to illustrate its generality for studies of physical processes involving electronic stopping.Comment: 11 pages, 7 figures. See http://bifrost.lanl.gov/~reed

An Efficient Molecular Dynamics Scheme for Predicting Dopant Implant Profiles in Semiconductors

We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational overhead, plus a rare event algorithm to give statistical accuracy over several orders of magnitude change in the dopant concentration. The code uses a molecular dynamics (MD) model, instead of the binary collision approximation (BCA) used in implant simulators such as TRIM and Marlowe, to describe ion-target interactions. Atomic interactions are described by a combination of `many-body' and screened Coulomb potentials. Inelastic energy loss is accounted for using a Firsov model, and electronic stopping is described by a Brandt-Kitagawa model which contains the single adjustable parameter for the entire scheme. Thus, the program is easily extensible to new ion-target combinations with the minimum of tuning, and is predictive over a wide range of implant energies and angles. The scheme is especially suited for calculating profiles due to low energy, large angle implants, and for situations where a predictive capability is required with the minimum of experimental validation. We give examples of using our code to calculate concentration profiles and 2D `point response' profiles of dopants in crystalline silicon, silicon-germanium blends, and gallium-arsenide. We can predict the experimental profile over five orders of magnitude for and channeling and for non-channeling implants at energies up to hundreds of keV.Comment: 10 pages, 7 figures. Proceedings of COSIRES98. Accepted for publication in Nucl. Instrum. and Meth. B. See http://bifrost.lanl.gov/~reed

Direct simulation of ion beam induced stressing and amorphization of silicon

Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties of the amorphized sample are compared with experimental data and results of other simulation studies. We find the behavior of the irradiated material is related to the rate at which it can relax. Depending upon the ability to deform, we observe either the generation of a high compressive stress and subsequent expansion of the material, or generation of tensile stress and densification. We note that statistical material properties, such as radial distribution functions are not sufficient to differentiate between different densities of amorphous samples. For any reasonable deformation rate, we observe an expansion of the target upon amorphization in agreement with experimental observations. This is in contrast to simulations of quenching which usually result in denser structures relative to crystalline Si. We conclude that although there is substantial agreement between experimental measurements and most simulation results, the amorphous structures being investigated may have fundamental differences; the difference in density can be attributed to local defects within the amorphous network. Finally we show that annealing simulations of our amorphized samples can lead to a reduction of high energy local defects without a large scale rearrangement of the amorphous network. This supports the proposal that defects in amorphous silicon are analogous to those in crystalline silicon.Comment: 13 pages, 12 figure

An Efficient Molecular Dynamics Scheme for the Calculation of Dopant Profiles due to Ion Implantation

We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare event algorithm that allows statistically reliable results to be obtained over a range of several orders of magnitude in the dopant concentration. We give examples of using this scheme for calculating concentration profiles of dopants in crystalline silicon. Here we can predict the experimental profile over five orders of magnitude for both channeling and non-channeling implants at energies up to 100s of keV. The scheme has advantages over binary collision approximation (BCA) simulations, in that it does not rely on a large set of empirically fitted parameters. Although our scheme has a greater computational overhead than the BCA, it is far superior in the low ion energy regime, where the BCA scheme becomes invalid.Comment: 17 pages, 21 figures, 2 tables. See: http://bifrost.lanl.gov/~reed

Dynamical simulation of multicomponent carbon based materials

This thesis describes the simulation of important dynamical processes involving carbon based materials. Much of the research has been aimed at examining the properties of C6o (buckminsterfullerene), the recently discovered third allotrope of carbon. Classical Molecular Dynamics (MD) simulation has been applied to study such diverse processes as fullerene film growth, the interaction of fullerenes with graphite and bare and hydrogen terminated crystal surfaces, and the implantation of atoms within C6o. We have also studied radiation damage to polymers and graphite. Collaboration with experimentalists has resulted in realistic simulations being conducted to examine physical processes. The results of simulations have been able to explain experimental results and suggest alternative methods of achieving the goals of the experiment. Several algorithms designed to improve the efficiency of simulations have been programmed and tested. Timing results for these various algorithms are presented and the most successful have been incorporated into a new MD simulation code. This has enabled systems of up to 100,000 atoms to be studied in a realistic time using single workstations (e.g. IBM RS6000 and SUN Sparc-10). The interaction of atoms is modelled by many-body potential functions. Several potential fuctions that describe covalent systems have been programmed. New · potential functions have been produced to model the long-range interactions that occur in graphite, fullelite and polymer systems, and a three-component, manybody potential has been developed for the accurate and efficient simulation of carbon-silicon-hydrogen systems. Computer visualisation and animation techniques have been applied to the interpretation and display of simulation results