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Center for Nonlinear Studies |
Quantum dots (QD) are chemically stable nanoparticles intermediate between solid crystal and single molecule. Their fundamental electronic and optical properties are critically size-dependent. Quantum dots have generated great research and technical interest in recent years due to their useful properties of chemical stability and photophysical tunability. The surface ligands are believed to play a decisive role in stabilizing the QD and to have a profound effect on the electronic and optical properties. The understanding of the functions of the surface passivation is still far from complete. We will present a review of the basis of QD and an introduction to our systematic first principle study of the role of surface reconstruction, using density functional theory (DFT) and ab initio methods.