A detailed analysis was made of dopant adsorption and diffusion on surfaces of ZnSe nanocrystals and their implications for dopant incorporation into growing nanocrystals were considered. Using first-principles density functional theory calculations, it was found that the binding energy for Mn dopant adsorption onto various surface sites of the dominant dopable surface, ZnSe(001)-(2x1), increased with increasing dopant surface concentration. Due to low activation barriers, dopant atoms could migrate fast along the Se dimer rows without substantial surface relaxation, while their diffusion across the dimer rows was governed by a high-barrier pathway.

First-Principles Theoretical Analysis of Dopant Adsorption and Diffusion on Surfaces of ZnSe Nanocrystals. T.Singh, T.J.Mountziaris, D.Maroudas: Chemical Physics Letters, 2008, 462[4-6], 265-8