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Atomistic Simulations of Epitaxial Regrowth of As-doped Silicon

We conducted molecular dynamics (MD) simulations of solid phase epitaxial growth of As-doped Si using a Tersoff potential characterized via comparison to DFT calculations, including energies of As n V clusters. The Si:As systems were initialized by amorphizing the surface region of crystalline silicon via Si ion implantation and/or selective melting. The remaining crystalline region provides dual function of controlling temperature in system without perturbing regrowth and providing seed for recrystallization. After recrystallization, isolated As atoms occupy substitutional sites, with the average number of nearest neighbors for As changing from about 3.3 in amorphous Si to 4 after crystallization. We observe V incorporation associated with high As concentrations. A small fraction of isolated As atoms have associated vacancies, while vacancies are incorporated in the majority of cases in which there are sites with two As neighbors. These observations are consistent with our previous model developed to explain kinetics of As shallow junction formation which assumed V incorporation at sites with 2 or more As nearest neighbors to account for experimental data.