First-Principles Calculations Of Threading Screw Dislocations In Aln And Inn

The threading screw dislocation in AlN and InN, two technologically important nitride-based materials, has been studied using first-principles calculations. By performing a comprehensive search for the most stable core configuration, several original core structures have been obtained depending on experimental conditions. InAl-rich and In-rich conditions, screw dislocation cores exhibit a metalliclike character, predicted to provide pathways to leakage currents in III-N based electronic devices. Specifical to AlN, most stable core geometries in N-rich conditions are shown to contain nitrogen atoms organized like nitrogen molecules. Finally, our investigations revealed that in InN dislocation cores are associated to partial or complete closure of the gap and to the injection of electrons into the bulk conduction band.