Characterization of the nitrogen split interstitial defect in wurtzite aluminum nitride using density functional theory

TL;DR

This study uses advanced density functional theory calculations to characterize the nitrogen split interstitial defect in wurtzite aluminum nitride, providing detailed insights into its structure, energetics, and magnetic properties.

Contribution

It offers a comprehensive theoretical analysis of the nitrogen split interstitial defect, including hyperfine tensors, which aids in experimental identification.

Findings

Hyperfine tensors identified as fingerprints for EPR detection

Calculated formation energies and transition levels for the defect

Detailed geometric characterization of the nitrogen split interstitial

Abstract

We carried out Heyd-Scuseria-Ernzerhof hybrid density functional theory plane wave supercell calculations in wurtzite aluminum nitride in order to characterize the geometry, formation energies, transition levels and hyperfine tensors of the nitrogen split interstitial defect. The calculated hyperfine tensors may provide useful fingerprint of this defect for electron paramagnetic resonance measurement.