Abstract
We report results of equilibrium surface segregation in ZnSe1−xTex nanocrystals based on a computational analysis of coupled compositional, structural, and volume relaxation of the nanocrystals that employs Monte Carlo and conjugate-gradient methods according to a first-principles-parameterized description of interatomic interactions. We have determined the equilibrium concentration distribution as a function of nanocrystal size and composition for nanocrystal morphologies that include faceted equilibrium crystal shapes. The results identify the nanoparticle size and composition ranges that allow for self-assembly of core/shell-like nanocrystal structures characterized by a Te-deficient core and a Te-rich shell.
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