Theoretical study on atomic and electronic structures of vacancy-defect complexes in Ga₂O₃

Ga₂O₃ has been studied as a next generation power semiconductor material which can realize lower energy consumption power devices than those using GaN and SiC.[1] Although some theoretical studies have already clarified the atomic and electronic structures of the point defects such as vacancies,[2] there are few knowledge of the defect complexes in Ga₂O₃. Therefore, we perform the first principles calculations by using VASP code,[3] and examine the atomic and electronic structures of the vacancy-defect complexes in Ga₂O₃. We made some vacancy-defect complexes in the α-Ga₂O₃ and β-Ga₂O₃ models and determined stable defect structures. We also study the stability of defects in the Mg-doped Ga₂O₃ models.
Reference:
[1] M. Higashiwaki et al., Appl. phys. Lett. 100, 013504 (2012).
[2] T. Zacherle et al., Phys. Rev. B87, 235206 (2013).
[3] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).