Ab initio thermodynamic model to assess stability of heterostructure nanocrystals

Sadowski, T.; Ramprasad, R.
March 2010
Applied Physics Letters;3/8/2010, Vol. 96 Issue 10, p101906
Academic Journal
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 ∼1000 Å are the most stable, preferring an abrupt interface below 500 K.


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