Gallium oxide (Ga2O3) has been proposed as a promising candidate for power devices. Under the high electric field and high operating temperatures in such power devices, point defects are expected to form in Ga2O3 that can limit the device performance. We have calculated the thermodynamic stability of intrinsic point defects in stable monoclinic β-Ga2O3, such as VO, VGa, Oi, Gai, OGa, and GaO, under various chemical and electron potential using first-principles density functional theory calculations. We find that Vo, Gai, and GaO exhibit deep donor levels in gallium-rich conditions and do not contribute to n-type doping. GaO and Gai have high formation energy at low fermi levels in oxygen-rich conditions and can act as electron acceptors.
Mechanical Engineering and Material Sciences Independent Study
Date of Submission
Anguiano, Yvette; Cho, Sung Beom; and Mishra, Rohan, "First-principles study of point defects in β-Ga2O3" (2017). Mechanical Engineering and Materials Science Independent Study. 37.