A Study On The Surface Chemistry Of Lead Chalcogenides Nanocrystals And Patchy Colloidal Particles
We present an implicit-solvent density functional theory study of lead selenide (PbSe) and lead sulfide (PbS) nanocrystal surfaces and investigate the effect of solvation on the adsorption of ligands and the surface energies of PbS and PbSe. We determine the binding energies of ligands in solvent medium on {100}, {110}, and {111} facets of PbS and PbSe using density-functional theory with a polarizable continuum model to describe the solvent. We find that polar solvents significantly reduce the surface energies of PbSe and PbS and the ligand binding energies, whereas nonpolar solvents have negligible effects on surface energies and ligand adsorption. The results explain how polar solvents can be used to remove ligands from nanocrystal facets and provide guidance how to selectively remove ligands from specific surfaces. We also present work on patchy colloidal particles and propose the confinement of nonspherical patchy particles for photonic crystals.