Vacancy charged defects in two-dimensional GaN

• DOI: 10.1016/j.apsusc.2017.10.136
• Publication Date: 2017-10-23T15:53:26Z
• Authors: Roberto González; William López-Pérez; Álvaro González-G...; María G. Moreno-A...; Rafael González-H...
• Keywords: Wurtzite crystal structure; Wide-bandgap semiconductor

Abstract In this paper, we have studied the structural and electronic properties of vacancy charged defects in the graphene phase (honeycomb type) of gallium nitride (g-GaN) by using first-principle calculations within the framework of the Density Functional Theory. It is found that the vacancies introduce defect levels in the band gap, and these generate a total magnetization in the g-GaN system. The formation energy with different charge states for the vacancies of gallium and nitrogen were calculated, obtaining higher energies than the GaN wurtzite phase (w-GaN). Furthermore, nitrogen vacancies were found to be more stable than gallium vacancies in a whole range of electronic chemical potential. Finally, gallium and nitrogen vacancies produce a nonzero magnetic moment in g-GaN, making it a potential candidate for future spintronics applications.