Point Defect Formation in Si and Si:Ge; Computational Analysis of Pressure Effects

摘要

Pressure dependence of thermodynamic properties of point defects in Si an SiGe is an important topic to discuss and understand diffusion phenomena in Si/SiGe heterostructures. Surprisingly, there are very few computational investigations of these properties reported in literature, see for example ref. In this study, formation energies, enthalpies and volumes for native point defects have been investigated as a function of an external hydrostatic pressure. The approach used is a static relaxation method with the Tersoff's many-body interatomic potential.