Unveiling GaN Prismatic Edge Dislocations at the Atomic Scale via P-N Theory Combined with DFT

Dislocations in third-generation semiconductor gallium nitride (GaN) have always been a subject of intense study. Here, we investigate the core structures and electronic properties of prismatic edge dislocations in wurtzite GaN using a combination of the discrete Peierls theory and first-principles calculations. We identify four primary analytical core configurations, some of which exhibit reconstruction. Stable glide dislocations are found to be dangling-bond-free, whereas shuffle dislocations typically possess dangling bonds yet exhibit limited electronic activity. Different shuffle-type cores show similar electronic properties, consistent with their structural similarities. The intermediate states during glide dislocation motion may significantly influence GaN’s electronic behavior. This work validates the accuracy of our combined theoretical and computational approach for atomic-scale dislocation characterization and establishes a foundation for dislocation engineering in high-performance GaN devices.