First-principles prediction of surface and nanocrystal properties of BaCd2P2 for optoelectronic applications
Project Overview
Using Density Functional Theory (DFT) software to predict the nanocrystal structure of BaCd2P2 (BCP) and the surface electronic properties of such in order to verify the material's viability as a photovoltaic material.
Research involved developing a converged set of DFT input parameters and an optimised bulk BCP structure to develop surface structures that could be confidently used to calculate their electronic properties.
Surfaces require slab thickness and vacuum convergence to obtain an appropriate energy value.
The viable chemical potential space of BCP was found through energy testing of the bulk against competing materials, giving the concentrations of each element allowed for BCP to be dominant compound formed.
Formation energy can then be calculated for each surface within this chemical potential space and, using Wulff Construction, the nanocrystal formation can be predicted using the most stable surfaces in that chemical potential environment. The surfaces present can then have their electronic properties measured to see their effect on the material's electronic properties as a whole.
What were the key results of your research project?
- Band structure and density of states (DOS) of a well optimised bulk structure.
- Relaxed surface structures for different miller indexes along with their formation energies at chemical potential points.
- The chemical potential space of stability for BCP
- Wulff Constructions of nanocrystal structures across chemical potential space and each surfaces' proportion in them.
- The DOS of each surface present in the nanocrystal structures
A presentation of this research will be shared here and on our YouTube site when available.
How do you feel you have benefitted from completing this internship and has it made you consider future career paths?
I have massively benefitted. Having wanted to become an academic researcher before hand this only reaffirmed such. The research techniques and process of discovery was extremely gratifying. It was extremely motivating to fidn out new things about my material, things no one had done yet- it felt really special to be a part of.