First-principles calculations of interstitial boron in silicon

First-Principles Study of Boron Diffusion in Silicon

In this Letter we investigate boron diffusion as a function of the Fermi-level position in crystalline silicon using ab initio calculations. Based on our results, a new mechanism for B diffusion mediated by Si self-interstitials is proposed. Rather than kick out of B into a mobile channel, we find a direct diffusion mechanism for the boron-interstitial pair for all Fermi-level positions. Our ac...

Simulations of dopant clustering in silicon: Dimer calculations using DFT forces

We have carried out computer simulations to study the formation and break-up of boron clusters in crystalline silicon. Density functional theory was used to evaluate the interatomic interactions and dimer method used to find the mechanism and rate of the atomic rearrangement processes. The transition rates were calculated within harmonic transition state theory. The simulations have shown how t...

Boron Diffusion and Silicon Self-Interstitial Recycling between SiGeC layers

Substitutional carbon is known to locally reduce silicon self-interstitial concentrations and act as a barrier to self-interstitial migration through the carbon rich regions. A silicon spacer between two carbon rich SiGe layers is fabricated in this work to examine self-interstitial generation in a region that is isolated from self-interstitial formation at the surface or in the silicon bulk. B...

First-principles calculations of self-interstitial defect structures and diffusion paths in silicon

A first-principles pseudopotential study of neutral self-interstitial defects in silicon is reported, together with calculations for Pandey’s concerted exchange mechanism for selfdiffusion. The energies and structures of the fully relaxed hexagonal, tetrahedral, split-〈110〉, ‘caged’ (Clark S J and Ackland G J 1997 Phys. Rev. B 56 47), split-〈100〉, and bond-centred interstitials are calculated u...

Hydrogen passivation of interstitial iron in boron-doped multicrystalline silicon during annealing