Screw dislocation that converts p-type GaN to n-type: Microscopic study on Mg condensation and leakage current in p-n diodes

Recent experiments suggest that Mg condensation at threading dislocations induces current leakage, leading to degradation of GaN-based power devices. To investigate this, we perform first-principles total-energy electronic-structure calculations for various Mg and dislocation complexes. We find that threading screw dislocations (TSDs) indeed attract Mg impurities, and that the electronic levels in the energy gap induced by the dislocations are elevated toward the conduction band as the Mg impurity approaches the dislocation line, indicating that the Mg-TSD complex is a donor. The formation of the Mg-TSD complex is unequivocally evidenced by atom probe tomography in which Mg condensation around the [0001] screw dislocation is observed in a p-n diode. These findings provide a picture in which the Mg, being a p-type impurity in GaN, diffuses toward the TSD and then locally forms an n-type region. The appearance of this region along the TSD results in local formation of an n-n junction and leads to an increase in the reverse leakage current.