Theory of Defects in One-Dimensional Systems: Application to Al-Catalyzed Si Nanowires
Authors:
- 10 February 2009
- journal article
- Published by American Chemical Society (ACS) in Nano Letters
- Vol. 9 (3) , 975-979
Abstract
The energetic cost of creating a defect within a host material is given by the formation energy. Here we present a formulation allowing the calculation of formation energies in one-dimensional nanostructures which overcomes the difficulties involved in applying the bulk formalism and the possible passivation of the surface. We also develop a formula for the Madelung correction for general dielectric tensors. We apply this formalism to the technologically important case of Al-nanoparticle-catalyzed Si nanowires, obtaining Al concentrations significantly larger than in their bulk counterparts and predicting the fast consumption of the nanoparticles when the wires are grown on n-type substrates.Keywords
All Related Versions
This publication has 28 references indexed in Scilit:
- Light Scattering in Solid IX2007
- Charged point defects in semiconductorsMaterials Science and Engineering: R: Reports, 2006
- Theory ofsupersaturation inandPhysical Review B, 2004
- Energies of various configurations of hydrogen in siliconPhysical Review B, 1994
- Theory of self-diffusion at and growth of Al(111)Physical Review Letters, 1994
- First-principles calculations of solubilities and doping limits: Li, Na, and N in ZnSePhysical Review B, 1993
- Dopant and defect energetics: Si in GaAsPhysical Review B, 1993
- Native defects and self-compensation in ZnSePhysical Review B, 1992
- Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusionPhysical Review Letters, 1991
- Point defects and dopant diffusion in siliconReviews of Modern Physics, 1989