[16a-W8E_101-1~9] 13.7 Compound and power devices, process technology and characterization

10:15 AM - 10:30 AM JST(1:15 AM - 1:30 AM UTC)

[16a-W8E_101-4] Density functional calculations of vacancy-mediated diffusion mechanism of Mg in GaN

〇Kaori Seino¹, Kenji Shiraishi^2,3, Atsushi Oshiyama^2,3 (1.Kyushu Inst. Technol., 2.Tohoku Univ., 3.Nagoya Univ.)

Keywords:

GaN,Impurity diffusion,Density functional theory

We report the density-functional theory (DFT) calculations that unveil microscopic atomic processes of Mg acceptor diffusion in GaN through the vacancy-mediated mechanism. We first investigated migration pathways and corresponding migration barriers for the hopping of the Mg impurity to a nearby Ga vacancy site. However, this mechanism alone is insufficient because the knowledge of microscopic processes of such second-neighbor hopping is lacking. In this work, we also clarified pair migration, i.e., the migration of substitutional Mg at the Ga site with the aid of a nearby Ga vacancy.