Berlin 2018 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 82: Poster Focus Session: Frontiers of Electronic-Structure Theory - Correlated Electron Materials
O 82.10: Poster
Mittwoch, 14. März 2018, 18:15–20:30, Poster A
Vacancy charged defects in two-dimensional GaN: An ab-initio study — •Rafael Gonzalez-Hernandez1, William Lopez-Perez1, Alvaro Gonzalez-Garcia1, and Maria Guadalupe Moreno Armenta2 — 1Depament of Physics, Universidad del Norte, Barranquilla, Colombia — 2Centro de Nanociencias y Nanotecnología-UNAM, Km 107 carretera Tijuana-Ensenada, Ensenada, México
In this work, 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-principles calculations within the framework of the Density Functional Theory [1]. 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. Gallium and nitrogen vacancies produce a nonzero magnetic moment in g-GaN, making it a potential candidate for future spintronics applications. In addition, free-standing g-GaN has been overcome by Al Bolushi et al. [2] using a migration-enhanced growth (MMEG) method in which two- dimensional GaN layers are created beneath the graphene layer generated by the Si sublimation form SiC(0001) sample.
References [1] Giannozzi et al., J. Phys.:" Condens. Matter 21 (2009) 395502 [2] Z. Al Balushi et al, "Two-dimensional gallium nitride realized via graphene