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 process was observed first time. Due to this rotation behavior, two different barriers were demonstrated to reveal that the migration is an anisotropic behavior. Additionally, charged nitrogen Frenkel pair was found to be a relatively stable defect complex and its well separation distance was about 3.9 Å. Part of our results are in good agreement with the experimental results, and our work provides underlying insights of the identification and dynamics of nitrogen interstitial in GaN material. This study of defects in GaN material is useful to establish a more complete theory and improve the performance of GaN-based devices.

First-Principle and Atomistic Modelling in Materials Science

“…The present Special Issue provides a collection of ten articles [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 ] and a letter [ 11 ] in which mainly DFT calculations are employed in order to investigate structural, electronic, mechanical and thermal properties. In these papers, well-established computational methods are used to study various properties of potentially promising new materials [ 3 , 4 ] as well as materials interfaces/grain boundaries and their effect on the mechanical behavior [ 8 , 9 , 10 , 11 ].…”

“…The property of the interface between graphene and Al 3 C 4 is determined in Reference [ 11 ]. Furthermore, the behavior, role and influence of intrinsic defects [ 1 , 5 , 6 ] and foreign atoms [ 2 , 6 , 7 ] are investigated, which are traditional topics in computational materials science. The behavior of hydrogen in metals is important for nuclear fusion and also for accelerator-based neutron sources [ 2 , 6 ].…”

“…The behavior of hydrogen in metals is important for nuclear fusion and also for accelerator-based neutron sources [ 2 , 6 ]. On the other hand, the role of vacancies [ 1 ], self-interstitials [ 5 ] and halide atoms [ 7 ] on structural and electronic properties of CeO 2 [ 1 ], GaN [ 5 ], and CsPb(Br 1−x Cl x ) 3 [ 7 ] is investigated. It is worth mentioning that in two excellent papers [ 9 , 11 ] not only original theoretical results are presented but also data obtained by advanced analytical methods such as atomic probe tomography and high-resolution transmission electron microscopy, and a detailed comparison is performed.…”