Proceedings of the 4th Motorola Workshop on Computational Materials and Electronics
Abstract
The effect of preparation conditions on the structural and optical properties of silicon nanoparticles is investigated using first‑principles molecular dynamics and quantum Monte Carlo techniques. We find that high‑temperature synthesis processes can produce kinetically‑limited nanostructures with different core structures than bulk‑derived crystalline clusters. These nanoparticles have optical gaps in better agreement with experimental measurements than crystalline clusters of the same size. The type of core structure that forms from a given synthesis process may depend on the passivation mechanism and time scale. (
- Publication:
-
Physica Status Solidi B Basic Research
- Pub Date:
- September 2003
- DOI:
- 10.1002/pssb.200303232
- Bibcode:
- 2003PSSBR.239...11D