Structure Optimization of Low-Dimensional Quantum Dots via Anisotropic Surface Energy

Semiconductor quantum dots (QDs) exhibit remarkable photostability, large absorption spectra, tunable emission peaks, and high quantum yields. These features originate from their lowdimensionality. It is necessary to control the shape of QDs because their specific characteristics are normally determined by their particular shape and size. We employed first-principle calculations to identify the optimal structures of CdSe quantum dots and investigated the shape-determining mechanism governing the formation of low-dimensional nanomaterials. The anisotropy of surface energy is a key factor determining the shape of nanomaterials and we suggest how to control their geometry and characteristics by adjusting the surface energy.