Atomic scale computer aided design for novel semiconductor devices

Conventional simulation tools for microelectronic technological processes will be soon obsolete since the scaling-down of semiconductor devices requires atomic scale design. In this context only the concurrent use of different complementary methodologies can satisfy the demands of accurate and efficient modelling. We have applied a series of approaches to a noteworthy case: the B-type doping of Si. The choice of appropriate methodology depends on the peculiar problem we must address. Statics and migration mechanism are studied by quantum mechanical calculation. These calculations validate semiempirical approaches based on atomic particle-particle potential which are applied to the system evolution simulation. These last methodologies are useful when the kinetic evolution occurring during the processes is characterized by rearrangements in different structural identities. Moreover, using these simulations, we can set the parameters ruling the complex dissolution rates in the models which can be applied to the large system simulation.