Simulation of Semiconductor Nanostructures

  title={Simulation of Semiconductor Nanostructures},
  author={Andrew J. Williamson and Jeffrey C. Grossman and Giulia Galli},
We employ density functional and quantum Monte Carlo calculations to show that significant changes occur in the optical gap of fully hydrogenated nanoclusters when the surface contains impurity passivants such as atomic oxygen. Our results show that quantum confinement is only one mechanism responsible for visible photoluminescence in silicon nanoclusters… CONTINUE READING