Ab initio thermodynamic model to assess stability of heterostructure nanocrystals

The 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 $∼1000Å$ are the most stable, preferring an abrupt interface below 500 K.