Atomic models for anionic ligand passivation of cation-rich surfaces of IV-VI, II-VI, and III-V colloidal quantum dots.

We formulated atomic models of cation-rich surfaces passivated with anionic ligands for IV-VI, II-VI, and III-V colloidal quantum dots, employing electron counting models and quantum mechanical calculations. We found that the fractional dangling bonds of cation-rich (100) and (111) surfaces could be greatly stabilized by dimerization-anion passivation and amine-anion co-passivation.