DEVELOPING A THEORY OF THE STRUCTURE AND ELECTRONIC PROPERTIES TOWARDS THE DESIGN OF BIPOLAR NANOCRYSTALS
Abstract
TITLE: DEVELOPING A THEORY OF THE STRUCTURE AND ELECTRONIC PROPERTIES TOWARDS THE DESIGN OF BIPOLAR NANOCRYSTALSObjective: The proposed research will be focused on theoretical and computational modeling of binary nanocrystal solids satisfying a bipolar semiconductor criterion. The combined approach based on the tight-binding (TB)model on the one hand and atomistic simulations relied on the Density Function Theory (DFT), on the other hand, will be applied to the design of binarynanocrystal superlattices (BNSLs) in such a way that the appropriate nanocrystals (NCs) satisfying the size ratio would provide a strong electronic coupling. The effects on the electronic structure by coating individual NCs with different ligands as well as capping them with metal complexes will also be considered.Approach: The proposed research is a collaborative project with the Naval Research Laboratory (NRL). Thus the outlined plan here is designed for a six-month duration. It focuses on the preliminary steps necessary for further theoretical modeling using the TB model, to determine which of the binary nanocrystal structure is energetically favorable. SOW:1. Identify/determine the energetically favorable semiconductor / metal pairs based on the size ratio criteria.2. Calculate electronic properties for the chosen bulk analogs of the NCs with the different arrangements of ligands and metal complexes.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- May 23, 2019
- Source ID
- N000141912347
Entities
People
- Lilia M Woods
Organizations
- Office of Naval Research
- United States Navy
- University of South Florida