Vacancy charged defects in two-dimensional GaN
2017; Elsevier BV; Volume: 433; Linguagem: Inglês
10.1016/j.apsusc.2017.10.136
ISSN1873-5584
AutoresRoberto González, William López‐Pérez, Álvaro González-García, María G. Moreno-Armenta, Rafael González‐Hernández,
Tópico(s)Graphene research and applications
ResumoIn 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.
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