Theoretical Investigation on the Complexation Characteristics and Spectral Properties of CdTe QDs With Four Capping Agents
Abstract In this paper, density functional theory (DFT) and time-dependent density functional theory (TDDFT) are used to study the complexation characteristics CdTe quantum dots with four different capping agents, i.e. : 3-mercaptopropionic acid (MPA), reduced glutathione (GSH), 1-thioglycerol (TG) and 2-mercaptoethanesulfonate (MES). The properties of these complexes are analyzed by the complexation energy, bond lengths, electron densities, Mulliken charges and frontier molecular orbitals. In addition, the UV-Vis absorption spectra of pure CdTe QDs and those stable complexes are calculated. The results indicate that the four capping agents could form stable complexes with CdTe QDs. However, there are also some differences. For instance, the complexation between MES and QDs is the most stable and the electron amount transferred from MES to CdTe QDs is the most while the absorption intensity of UV-visible light after complexation is the largest. The stability of the complexes are followed by MPA and TG and the complexation between GSH and QDs is the most unstable, which is accompanied with the minimal electron transfer amount and the weakest absorption intensity of UV-visible light. The maximum absorption wavelengths of CdTe QDs are consistent with the experimental observed wavelength, which explains the experimental phenomena excellently.