(5u) Computational Insights into the Growth of Semiconductor Nanocrystals

Rempel, J. Y., Massachusetts Institute of Technology
Trout, B. L., Massachusetts Institute of Technology
Bawendi, M. G., Massachusetts Institute of Technology
Jensen, K. F., Massachusetts Institute of Technology

Over the past decade synthesis of novel colloidal semiconductor nanocrystals of diverse shapes and sizes has sparked tremendous interest in both industrial and scientific communities. Much of the work thus far has been done by extensive trial-and-error optimization of the chemistry to produce the desired nanocrystalline product. However, despite a tremendous effort in developing adaptable chemistries, the underlying mechanisms leading to crystal growth in these systems are still not well understood.

The main focus of my work has been utilizing first principles calculations to gain a better understanding of the nanocrystalline growth phenomena, and in particular examining the synthesis of CdSe nanocrystals. There are several stages of synthesis that I have explored. First, I investigated the elementary reaction steps that occur in the organic medium during early stages of particle nucleation. Second, I examined the fundamental reactions that occur at the CdSe surfaces at later stages of crystal growth. The ultimate goal of my work is to utilize the insight gained from first principles calculations, to generate predictive models that can accurately describe growth of a variety of colloidal nanocrystals.