About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Mesoscale Phenomena in Functional Polycrystals and Nanostructures
|
| Presentation Title |
D-13: Computer Simulation as a Tool to Optimize Electronic Conduction |
| Author(s) |
Chinonso Ugwumadu, Kiran Prasai, David Drabold |
| On-Site Speaker (Planned) |
Chinonso Ugwumadu |
| Abstract Scope |
The quest for materials with desired optimized electronic properties is an ongoing challenge. Unfortunately, the current process relies heavily on trial-and-error approaches, which are both time-consuming and expensive. However, there is an alternative: computer simulation. This approach offers a practical, affordable, and intuitive way to design materials. One such method is GAP sculpting, which determines atomic coordinates to create a structural model with a predefined optical gap. This is an essential factor for electronic properties. In this talk, we explore the use of GAP sculpting to optimize metallization. We apply this approach to carbon-metal composites and systems with hopping conduction, including silicon suboxides. We explore hybrid density functionals for these calculations. |