| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
First-principles prediction of band edges of ultra-wide bandgap polar wurtzite BxAl1-xN system
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| Author(s) |
Cody L. Milne, Tathagata Biswas, Arunima K. Singh |
| On-Site Speaker (Planned) |
Cody L. Milne |
| Abstract Scope |
Prediction of absolute band positions in materials with spontaneous polarization such as the wurtzite group-III-nitrides has long been complicated by the presence of internal electric fields in polar slab geometries. The wurtzite BxAl1-xN system in particular has seen interest in recent years, however many of its electronic properties remain poorly understood. In this work, we predict the band edges of the BxAl1-xN system in the polar [0001] and non-polar [2-1-10] orientations from first-principles approaches based on GW0 methods. Utilizing a novel method developed by Yoo et al, we correct for the internal electric field which enables us to predict reliable band edge positions in the BxAl1-xN materials which are known to exhibit spontaneous polarization. Our results mark the first surface dependent prediction of band edge positions in the wurtzite BxAl1-xN system and establish its performance for future applications in BxAl1-xN based heterostructure devices. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Electronic Materials |