Dynamics Studies of Nitrogen Interstitial in GaN from Ab Initio Calculations.

ABSTRACT: Understanding the properties of defects is crucial to design higher performance semiconductor materials because they influence the electronic and optical properties significantly. Using ab initio calculations, the dynamics properties of nitrogen interstitial in GaN material, including the configuration, migration, and interaction with vacancy were systematically investigated in the present work. By introducing different sites of foreign nitrogen atom, the most stable configuration of nitrogen interstitial was calculated to show a threefold symmetry in each layer and different charge states were characterized, respectively. In the researches of migration, two migration paths, in-plane and out-of-plane, were considered. With regards to the in-plane migration, an intermediated rotation proces

SUBMITTER: He H 

PROVIDER: S-EPMC7475889 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature