First principles characterization of PnVm clusters in crystalline silicon

Abstract

We used ab initio calculations to characterize PnVm(n=1−6,m=1,2) clusters in crystalline Si by calculating their formation energy, dipole moment and local vibrational modes. This information served us to discuss which PnVm complexes might be more relevant in doping during epitaxial growth or by ion implantation, and their possible behavior under microwave annealing treatments that was recently demonstrated as a promising process in technological nodes beyond 3 nm.