| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
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| Symposium
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Innovations in Energy Materials: Unveiling Future Possibilities of Computational Modelling and Atomically Controlled Experiments
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| Presentation Title |
From Prediction to Experimental Realization of Ferroelectric Wurtzite AlN-Based Alloys |
| Author(s) |
Cheng-Wei Lee, Keisuke Yazawa, Thi Nguyen, Nate Bernstein, Victoria Bradford, Geoff L. Brennecka, Prashun Gorai |
| On-Site Speaker (Planned) |
Cheng-Wei Lee |
| Abstract Scope |
AlN-based alloys find widespread application in high-power microelectronics and optoelectronics. The realization of ferroelectricity in wurtzite AlN-based heterostructural alloys has opened up the possibility of directly integrating ferroelectrics with conventional microelectronics based on tetrahedral semiconductors such as Si, SiC and III-Vs, enabling compute-in-memory architectures, high-density data storage, and more. The discovery of AlN-based wurtzite ferroelectrics has been driven to date by chemical intuition and empirical explorations. Here, we demonstrate the computationally-guided discovery and experimental demonstration of new ferroelectric wurtzite (Al,Gd)N and (Al,Hf)N alloys. We find that a change in the atomic-scale polarization switching pathway, from a high-barrier collective to an individual switching process with a lower overall energy barrier, is a strong indicator for experimentally observing polarization reversal near room temperature. We provide fundamental chemical insights by relating compositional and structural parameters such as bond length, ionicity, and strength to the trends in the switching barriers of AlN-based alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Electronic Materials, Computational Materials Science & Engineering, Modeling and Simulation |