Publications

2007

• Identification of fullerene-like CdSe nanoparticles from optical spectroscopy calculations
  
  • Botti Silvana
  • Miguel A. L. Marques
  Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2007, 75, pp.035311. Semiconducting nanoparticles are the building blocks of optical nanodevices as their electronic states, and therefore light absorption and emission, can be controlled by modifying their size and shape. CdSe is perhaps the most studied of these nanoparticles, due to the efficiency of its synthesis, the high quality of the resulting samples, and the fact that the optical gap is in the visible range. In this article, we study light absorption of CdSe nanostructures with sizes up to 1.5 nm within density functional theory. We study both bulk fragments with wurtzite symmetry and fullerene-like core-cage structures. The comparison with recent experimental optical spectra allows us to confirm the synthesis of these fullerene-like CdSe clusters. (10.1103/PhysRevB.75.035311)
  DOI : 10.1103/PhysRevB.75.035311
• Origin of the Optical Contrast in Phase-Change Materials
  
  • Welnic W.
  • Botti Silvana
  • Reining L.
  • Wuttig M.
  Physical Review Letters, American Physical Society, 2007, 98, pp.236403. Several chalcogenide alloys exhibit a pronounced contrast between the optical absorption in the metastable rocksalt and in the amorphous phase. This phenomenon is the basis for their application in optical data storage. Here we present ab initio calculations of the optical properties of GeTe and Ge1Sb2Te4 in the two phases. The analysis of our computations and experimental data reveal the correlation between local structural changes and optical properties as well as the origin of the optical contrast in these materials. We find that the change in optical properties cannot be attributed to a smearing of transition energies as commonly assumed for amorphous semiconductors: the optical contrast between the two phases can only be explained by significant changes in the transition matrix elements. (10.1103/PhysRevLett.98.236403)
  DOI : 10.1103/PhysRevLett.98.236403