Ab initio thermodynamic model to assess stability of heterostructure nanocrystals

tendency for homogenization of CdSe-CdTe heterostructure semiconductor nanocrystals (NCs) with an abrupt interface has been studied using a phenomenological model with parameters determined by ab initio density functional theory. Results indicate that wurtzite-based CdSe-CdTe heterostructure NCs with sizes greater than similar to 1000 angstrom are the most stable, preferring an abrupt interface below 500 K. (C) 2010 American Institute of Physics. [doi:10.1063/1.3330924]