Abstract
We present a phenomenological species transport theory for surface segregation of constituent and dopant atoms in ternary semiconductor quantum dots. The theory employs continuum elasticity to describe species-surface interactions and is used to fit atomistic simulation results according to a first-principles-based force-field parameterization. The theory predicts equilibrium concentration profiles in the form of Maxwellian atmospheres near nanocrystal surfaces. The theory is accurate in the dilute limit and it is validated by fitting results of Monte Carlo simulations of compositional relaxation in InxGa1−xAs and ZnSe1−xTex nanocrystals for various representative sizes (diameters≤5.7 nm) and compositions (x≤0.2).
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