Dynamic Effect of Solvation on the Optical Properties of a CdTe Nanocrystal

Abstract

Changes in the optical response of a CdTe quantum dot (QD) due to dynamic and surface effects are investigated using ab initio methods. The model successfully captures experimentally reported non-linear trends in the optical spectra. The combination of ab initio molecular dynamics, time-dependent DFT, and optical spectroscopy provides a very effective method to investigate various dynamic effects on very small QDs, and to explore generalizable trends for similar structures. Using TDDFT and ab-initio molecular dynamics, a correlation is established between the time evolution of spectral features with various structural components of a ligand-stabilized CdTe quantum dot. The localization of charge oscillations due to light absorption is investigated before and after embedding the quantum dot in an explicit solvent environment. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.