About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Materials
|
Presentation Title |
Electronic and Structural Properties of Ab-initio Predicted BxAl1-xN Alloy Structures |
Author(s) |
Cody L. Milne, Arunima Singh, Tathagata Biswas |
On-Site Speaker (Planned) |
Cody L. Milne |
Abstract Scope |
Ultra-wide band gap (UWBG) materials offer a promising avenue for the future of power electronics. Devices made from UWBG materials can operate at much higher voltages, frequencies, and temperatures than current silicon-based devices. Aluminum nitride and boron nitride are UWBG semiconducting materials of great interest. However, the BxAl1-xN alloy material space has not been studied thoroughly. We predict the crystal structure of BxAl1-xN using density-functional theory simulations (DFT) and the cluster expansion method. We identify 19 ground state structures over the entire x=0 to x=1 composition range of BxAl1-xN. Excited state theory simulations under the GW approximation show that these ground states have very large band gaps. We report their effective masses and static dielectric constants, and perform structural analysis. Our results indicate that BxAl1-xN materials provide a wide range of tunable properties that promise increased performance in electronic devices. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Electronic Materials |