De novo processing of electronic materials

A computer program product, tangibly stored on a computer-readable medium, for predicting the behavior of dopant and defect components in a substrate lattice formed from a substrate material, comprising instructions operable to cause a programmable processor to:

• obtain fundamental data for a set of microscopic processes that can occur during one or more material processing operations, the fundamental data including 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;
• and
• predict a distribution of dopant and defect components in the substrate lattice based on the fundamental data and a set of external conditions, the distribution of one or more first components being predicted by calculating for each first component the concentration of the first component for a time period before the first component reaches a pseudo steady state by solving a first relationship and calculating the concentration of the first component for a time period after the first component reaches the pseudo steady state by solving a second relationship based on one or more second components, the pseudo steady state being a state in which the concentration of the fast component is determined by concentrations of the one or more second components.