Diffusion of Sn donors in β-Ga2O3

Diffusion of the n-type dopant Sn in β-Ga2O3 is studied using secondary-ion mass spectrometry combined with hybrid functional calculations. The diffusion of Sn from a Sn-doped bulk substrate with surface orientation (001) into an epitaxial layer is observed after heat treatments in the temperature range of 1050–1250 °C. Calculated formation energies of Sn-related and intrinsic defects show that the migration of Sn is mediated by Ga vacancies (VGa) through the formation and dissociation of intermittent mobile VGaSnGa complexes. The evolution of the Sn concentration vs depth profiles after heat treatments can be well described by a reaction–diffusion model. Using model parameters guided by the hybrid functional calculations, we extract a VGaSnGa complex migration barrier of 3.0 ± 0.4 eV with a diffusion coefficient of 2 × 10−1 cm2/s. The extracted migration barrier is consistent with our theoretical predictions using the nudged elastic band method, which shows migration barriers of 3.42, 3.15, and 3.37 eV for the [100], [010], and [001] directions, respectively.