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

Abstract

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.