DEFECTS FROM IMPLANTATION IN SILICON BY LINKED MARLOWE-MOLECULAR DYNAMICS CALCULATIONS

We are developing a full set of complementary software tools for silicon process simulation, including ion-implantation damage and diffusion. As a first step in this direction we have developed and tested an interface between Marlowe and MD which makes it possible to generate a high energy cascade, using Marlowe to a certain minimum cutoff energy (E(c)), and then feed a portion of that cascade into the MD simulator to carry on the simulation within the MD frame. In order to assess the results obtained using Marlowe linked to MD we have simulated 1 keV cascades using Marlowe with a cutoff energy E(c) = 200 eV, followed by a 100 fs MD simulation, and compared the final configuration with that obtained using MD only. Binary collisions tend to over-estimate range and cascade volume. Since the difference arises in the low energy part of the trajectories the performance of the Marlowe-MD linked simulation greatly improves for higher E(c) values.