Electronic structure of rod-,arrow-,teardrop-shaped CdSe nanocrystals

Jingbo Li and Lin-Wang Wang
NERSC, US

Keywords: electronic structure, nanocrystals, optical properties

Abstract:
One of the most exciting developments in nanoscience is the recent capability of synthesising nanocrystals of different shapes, for example, rod, arrow, tear-drop shaped nanocrystals of CdSe. The shape and size of nanocrystals control their electronic structures and optical properties. In this work, we use a plane-wave empirical pseudopotential method to calculate the electronic structures of surface-passivated CdSe nanocrystals with shapes of rod, arrow, and tear-drop. We found the symmetries of the wave functions depend sensitively on the shapes of the nanostructures. By changing the length of a quantum rod, its electronic structure changes significantly, from symmetric polarization to highly unsymmetric polarization. The calculation also predicts strong polarization in optical absorption spectra of arrow and tear-drop CdSe nanocrystals, which could be verified by future experiments.

NSTI Nanotech 2003 Conference Technical Program Abstract