Advances in computational power have enabled electronic structure calculations of semiconductor clusters that are as large as the smallest quantum dots (QDs) synthesized in the lab. The results from such model chemistries have revealed complex electronic structures that are nonetheless consistent with the simple paradigm of excitonic particle-in-a-box states. This presentation will discuss the use of state of the art density functional theory (DFT) to describe the microscopic details of semiconductor surface ligand chemisorption, as well as the matrix bonding and magnetic properties of guest ions in doped cadmium chalcogenide quantum dots. DFT predictions of a new type of open shell electronic structure for indium phosphide QDs will be presented.<br/>While tight binding and effective mass calculations represent lower level “coarse-grained” approaches, they are nonetheless insightful when applied to amenable systems such as large core/shell nanomaterials. These model chemistries have been used to describe anomalously high reduction potentials observed in cadmium chalcogenide heterostructures. The calculations have revealed a new paradigm for type-II sequestration of electron / hole pairs, and how the charge carriers can interact with the environment to lower the barrier for reduction of substrates. The results have instigated experimental investigations of nanomaterials as reduction catalysts for green energy generation.

On the use of electronic structure calculations to characterize core/shell semiconductor quantum dots and predictions of new material systems: Applications for green energy

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.