Atomistic process modeling, a kinetic Monte Carlo simulation technique, has the interest of being both conceptually simple and extremely powerful. Instead of reaction equations it is based on the definition of the interactions between individual atoms and defects. Those interactions can be derived either directly from molecular dynamics or first principles calculations, or from experiments. The limit to its use is set by the size dimensions it can handle, but the level of performance achieved by even workstations and PC's, together with the design of efficient simulation schemes, has revealed it as a good candidate for building the next generation of process simulators, as an extension of existing continuum modeling codes into the deep submicron size regime. Over the last few years it has provided a unique insight into the atomistic mechanisms of defect formation and dopant diffusion during ion implantation and annealing in silicon. Object-oriented programming can be very helpful in cutting software development time, but care has to be taken not to degrade performance in the critical inner calculation loops. We discuss these techniques and results with the help of a fast object-oriented atomistic simulator recently developed.

A new method for the optical cross-section measurement of deep levels in junctions is presented. It is based on the measurement of the capacitance and conductance of the junction under illumination, as a function of the photon energy hν and the frequency of the measuring signal. This technique has been applied to the measurement of the optical capture cross section σon of the Au acceptor level corresponding to the emission of electrons to the conduction band.

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Optical electron and hole capture cross sections for the deep levels E, -0.22 eV and E, + 0.33 eV associated to Pd in Si have been measured using constant-capacitance deep level optical spectroscopy and optical admittance spectroscopy. The experimental results fit well to the model of Lucovsky. The threshold energies obtained for the electron and hole emission from the E, -0.22 eV level are 250 and 890 meV, respectively. The threshold energies obtained for the electron and hole emission from the E, + 0.33 eV level are 820 and 330 meV, respectively.