Techniques for predicting the behavior of
dopant and defect components in a substrate lattice formed from a substrate material can be implemented in hardware or
software. Fundamental data for a set of microscopic processes that can occur during one or more material
processing operations is obtained. Such data can include data representing the
kinetics of processes in the set of microscopic processes and the
energetics and structure of possible states in the material
processing operations. From the fundamental data and a set of external conditions, distributions of
dopant and defect components in the substrate lattice are predicted. The distributions of one or more fast components are each predicted by calculating the concentration of the particular fast component for a time period before that fast component reaches its pseudo
steady state by solving a
first relationship and calculating the concentration of that fast component after the time period by solving a second relationship based on other components, the pseudo
steady state of a fast component being a state in which the concentration of that fast component is determined by concentrations of other components. The distribution of Bs3Bi, in addition to the distributions of Bs, BsI, BsI2, BsI3, BsBi, BsBi2, BsBi3, BsBiI, BsBiI2, Bs2Bi, Bs2Bi2, I and In, are calculated by solving the
first relationship to predict the distribution of
boron after annealing, where Bs and Bi represent substitutional
boron and interstitial
boron, respectively, and I and In represent interstitial
silicon and a cluster of n I's, respectively.