College of Science & Engineering
This group is using MSI for three projects:
- Topological insulators are 2D materials that are interesting for optoelectronic and magnetic applications. A significant area in this field is the development of heterostructures of these materials with useful emergent properties. They are performing experimental electron microscopy studies and simulation is extremely important to understanding the experimental data.
- Zeolites are a complex class of silicates which are widely used as catalyst supports and membranes. These materials are particularly challenging to work with in a TEM due to damage, and require extensive simulations to fully analyze their structure.
- Using the multislice method, the researchers will simulate the STEM images of perovskite-heterostructures; BaSnO3 film grown on SrTiO3 and BaSnO3 film grown on LaAlO3 are the main interests. The simulations will be compared with experimental results to reveal the exact interface structure, the Moire patterns generated from the heterostructures, and effects of experimental parameters (e.g. incident electron energy). This project also makes use of DFT to model the electronic configuration and band structure surrounding unique defects in these materials.
The group's simulations are primarily performed using the multislice method based on the TEMsim code published by Kirkland. These calculations will build on previous studies by this research group and expand into new and interesting materials systems.
Research by this group was featured on the MSI website in June 2017: A New Process to Create Zeolite Nanosheets.