An event to be presented Monday by the National Nanotechnology Infrastructure Network will be of interest to many in the IACS community. Please note luncheon RSVP. *************************************** Special NNIN/C Symposium Computing Semiconductor Defect Properties: Band Gap Levels and Beyond Dr. Normand A. Modine Sandia National Laboratories Date: Monday, December 3, 2012 Time: 12:00 noon Where: LISE 303 What else: lunch provided for those who RSVP RSVP: send a note indicating plan to attend to stopa(a)cns.fas.harvard.edu Abstract Calculations based on the Kohn-Sham Density Functional Theory (DFT) have been widely used to predict the band-gap levels of point defects in semiconductors. Several additional defect properties are needed in order to fully understand how defects influence the behavior of materials. We will discuss a set of ongoing efforts to predict defect properties using a general approach in which DFT at the atomistic scale is coupled with other models in order to bridge to longer length and time scales. For example, DFT results interpreted in light of a set of approximate bounds on the defect levels are combined with Franck-Condon theory in order to obtain activation energies for carrier-capture at defects. Likewise, kinetic Monte-Carlo simulations based on energies obtained from a cluster expansion fit to DFT results help us predict the effects of alloying on defect diffusion. Finally, rate equations and kinetic Monte-Carlo incorporating parameters obtained from DFT are used to investigate the effects of non-equilibrium carrier concentrations on defect diffusion and defect induced carrier recombination. The results of these calculations help us understand technologically important phenomena in solid-state lighting and the annealing of radiation damage. This work was supported, in part, by Sandia’s Solid-State Lighting Science Energy Frontier Research Center, sponsored by the U.S. Department of Energy, Office of Basic Energy Sciences. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events