First Principles Characterization of $P_{n}V_{m}$ Clusters in Crystalline Silicon

We used ab initio calculations to characterize $P_{n} V_{m} (n= 1 - 6, m = 1, 2)$ clusters in crystalline Si by calculating their formation energy, dipole moment and local vibrational modes. This information served us to discuss which $P_{n}V_{m}$ 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.