Quantum Chemical Characterization and Design of Quantum Dots for Sensing Applications.

ABSTRACT: The ability to tune the optoelectronic properties of quantum dots (QDs) makes them ideally suited for the use as fluorescence sensing probes. The vast structural diversity in terms of the composition and size of QDs can make designing a QD for a specific sensing application a challenging process. Quantum chemical calculations have the potential to aid this process through the characterization of the properties of QDs, leading to their in silico design. This is explored in the context of QDs for the fluorescence sensing of dopamine based upon density functional theory and time-dependent density functional theory (TDDFT) calculations. The excited states of hydrogenated carbon, silicon, and germanium QDs are characterized through TDDFT calculations. Analysis of the molecular orbital di

SUBMITTER: Foerster A 

PROVIDER: S-EPMC9125561 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature