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You are here: Home Science & Projects Deisa Extreme Computing Initiative Projects 2010 - 2011 The optical properties of group IV semiconductor nanocrystals – an ab initio many body perturbation approach

The optical properties of group IV semiconductor nanocrystals – an ab initio many body perturbation approach

Project DIASIC
Research Area Materials Science
Principal Investigator(s) Adam Gali
Institution(s)
  • Budapest University of Technology and Economics, Budapest, Hungary
  • University of Rome Tor Vergata, Italy

Abstract

During the last decade, several efforts have been made to exploit the special properties of low dimensional systems, e.g. nanocrystals. Among the countl ess potential projects we will concentrate on two interesting group IV type semiconductor systems: (i) Recent developments allow the size and shape selecte d preparation of small diamond nanocrystals (diamondoids). These diamondoids exhibit several properties that would make them ideal for some specific purpos e application. (ii) Recently, it has been shown that silicon carbide nanocrystals could be used as efficient environment friendly biomarkers. Since furth er applications require detailed knowledge of the optical properties of such semiconductor nanocrystals, theoretical ab initio investigations are needed. W e will calculate the optical properties of diamond and silicon carbide nanocrystals by the elaborate density functional theory (DFT) and many-body perturba tion theory (‘GW+BSE’) technique. While this method has provided superior results over more simple methods (e.g. time-dependent density functio nal theory), the demanding computational resources usually restricted the application to unrealistically small systems. Harnessing the computational capaci ty of supercomputers allow the usage of many-body perturbation theory to real problems with the capability to compare results with experimental findings an d previous theoretical results

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