Proton Irradiation Induced Defects in \b{eta}-Ga2O3: a combined EPR and Theory Study

Abstract: Proton irradiation of both n-type and semi-insulating bulk samples of \b{eta}-Ga2O3 leads to the formation of one paramagnetic defect with spin S=1/2, monoclinic point symmetry, a g-tensor with principal values of gb=2.0313, gc=2.0079, ga*= 2.0025 and quasi isotropic superhyperfine interaction of 13G with two equivalent Ga neigbours. Its high introduction rate indicates it to be a primary irradiation induced defect. At low temperature, photoexcitation transforms this defect into a different metastable S=1/2 center with principal g-values of gb=2.0064, gc=2.0464, ga*= 2.0024 and a reduced hyperfine interaction of 9G. This metastable defect is stable up to T=100K, when it switches back to the previous configuration. Density functional theory calculations of the Spin Hamiltonian parameters of various intrinsic defects are carried out using the Gauge Including Projector Augmented Wave method in order to determine the microscopic structure of these defects.Our results do not support the intuitive model of the isolated octahedral or tetrahedral gallium vacancy, VGa2-, but favor the model of a gallium vacancy complex VGa-Gai-VGa.