Influence of Capping Ligands, Solvent, and Thermal Effects on CdSe Quantum Dot Optical Properties by DFT Calculations.

ABSTRACT: Cadmium selenide nanomaterials are very important materials in photonics, catalysis, and biomedical applications due to their optical properties that can be tuned through size, shape, and surface passivation. In this report, static and ab initio molecular dynamics density functional theory (DFT) simulations are used to characterize the effect of ligand adsorption on the electronic properties of the (110) surface of zinc blende and wurtzite CdSe and a (CdSe)₃₃ nanoparticle. Adsorption energies depend on ligand surface coverage and result from a balance between chemical affinity and ligand-surface and ligand-ligand dispersive interactions. In addition, while little structural reorganization occurs upon slab formation, Cd···Cd distances become shorter and the Se-Cd-Se angles become

SUBMITTER: Fenoll DA 

PROVIDER: S-EPMC10061629 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature