Authors: G. Galli, A Puzder, A.J. Willilamson, J.C. Grossman and L. Pizzagalli
Affilation: Lawrence Livermore National Laboratory, United States
Pages: 470 - 473
Keywords: silicon quantum dots, germanium quantum dots, surface properties, first-principles molecular dynamics, quantum Monte Carlo
We report on recent progress in studying the structural, electronic and optical properties of Si and Ge quantum dots, using first principles calculations. We used both ab initio molecular dynamics techniques and quantum Monte Carlo calculations to unravel the effects of different surface structures and passivations on the properties of Si and Ge dots. Here we discuss the results on the effects of surface structure on the core properties of Ge dots up to 300 atoms and the effects of oxygen and other passivants on the optical properties of Si dots.