Atomistic process simulation and TCAD tools for future nano-devices

The simulation tools, which will aim the design future semiconductor devices, should reach atomic scale resolution and, in addition, satisfy the need of the industrial users in term of efficiency. In this respect, the multi-scale methodologies are intruguing since they are based on interconnected approaches ranging from quantum mechanical calculations to Monte Carlo (MC) methods for system kinetics. The key element for a successful matching of different theoretical methods is the use of low level approaches, not only for parameter extraction, but also for the direct derivation of effective interaction models implemented in MC codes. The matching procedure requires on lattice MC model settlement. Thus the stochastic code can simulate accurately evolution of nano-structures (impurity aggregates, impurity-defects complex, extended defects) concurring to the overall material modification during the processes. Moreover, the process modelling can span many orders of magnitude in time following the occurrence of a sequence of atomic level phenomena (e.g diffusion, cluster formation/dissolution, structural transitions). We will report examples of the method application to the simulation of defective and doped Si system.