About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Energy Technology 2026: Advancement in Energy Materials - Theory, Simulation, Characterization, Application
|
| Presentation Title |
Atomistic Insight into Planar Condensates of Mg atoms in GaN Films from Empirical Molecular Dynamics Simulations. |
| Author(s) |
Priyanshu Asthana, Peng Geng, Jamie Marian |
| On-Site Speaker (Planned) |
Priyanshu Asthana |
| Abstract Scope |
Mg-doped gallium nitride (Mg:GaN) is essential for blue light-emitting diodes. At high Mg concentrations, Pyramidal Inversion Domain (PID) boundaries form within the GaN lattice, which increase electrical conductivity. However, the mechanism by which PIDs develop is not well understood, limiting further improvements in GaN-based electronics. This project uses molecular dynamics (MD) simulations to investigate the transformation of Mg-induced PIDs from initial intercalated structures to trapezoidal defects. A new Modified Embedded Atom Method (MEAM) potential for the Ga-Mg-N system was developed to enable accurate MD modeling. The study notes similarity in the structural features of PIDs to stacking fault tetrahedra (SFTs) in FCC metals. Based on this similarity, it we hypothesize that Mg PID formation in GaN follows a mechanism analogous to SFT formation. The insights from our work will allow for better control over PID formation in GaN, contributing to higher-performance GaN-based electronic and photonic devices. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Electronic Materials |