Role of confinement on diffusion barriers in semiconductor nanocrystals.
We find that quantum size effects not only play an important role in the electronic properties of defects in semiconductor nanocrystals, but also strongly affect the incorporation of defect atoms into the nanocrystals. In particular, using ab initio methods based on density functional theory, we predict that Mn defects will be energetically driven towards the surface of CdSe and ZnSe nanocrystals, and that the diffusion barrier of a Mn interstitial defect in a CdSe nanocrystal will be significantly lower than that in the bulk.
Chan
Tzu-Liang
TL
Center for Computational Materials, Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712, USA.
Zayak
Alexey T
AT
Dalpian
Gustavo M
GM
Chelikowsky
James R
JR