Shape Effects on Electronic States of Nanocrystals.

High-performance supercomputing and high-fidelity atomistic methods are used to study the shape effects on the single-particle electronic states of nanocrystals. We found that the shape can be used as an efficient way to control the electronic structures of the nanocrystals. Changing the shape is more flexible and provides more variety of electronic states than simply changing the size of the system. The special features of the electronic states achieved by different shapes of the nanocrystals can be used in various device applications. Simple rules are summarized to predict the electronic structure shape effects on similar nanocrystals.