Atomistic modeling of dopant diffusion and segregation in strained SiGeC

In this work, density functional theory calculations are used to calculate the separate effects of stress/strain and chemical binding on diffusion, segregation and solubility of dopants in group IV alloy materials. Kinetic lattice Monte Carlo calculations are used to extract the effects of anisotropic stress and random alloy distributions. We find that segregation and solubility is dominated by stress effects, but that chemical interactions of Ge and C with point defects have a significant effect on diffusivity in SiGeC alloys.