• Corpus ID: 25617458

Designing OptoElectronic Nanomaterials Using First Principles Simulations

  title={Designing OptoElectronic Nanomaterials Using First Principles Simulations},
  author={Andrew J. Williamson},
When the dimensions of a material are reduced to the nanoscale, many of its physical properties change dramatically from those of the bulk material. In semiconductor materials, such as silicon, the enhanced surface to volume ratio at the nanoscale results in an increased influence of the size, shape and surface chemistry on the relative structural stabilities of different silicon nanostructures. Additionally, when the dimensions of the material are reduced below the size of the exciton radius… 

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Surface chemistry of silicon nanoclusters.

We employ density functional and quantum Monte Carlo calculations to show that significant changes occur in the gap of fully hydrogenated nanoclusters when the surface contains passivants other than