H trapping at the metastable cation vacancy in α-Ga2O3 and α-Al2O3

α-Ga2O3 has the corundum structure analogous to that of α-Al2O3. The bandgap energy of α-Ga2O3 is 5.3 eV and is greater than that of β-Ga2O3, making the α-phase attractive for devices that benefit from its wider bandgap. The O–H and O–D centers produced by the implantation of H+ and D+ into α-Ga2O3 have been studied by infrared spectroscopy and complementary theory. An O–H line at 3269 cm−1 is assigned to H complexed with a Ga vacancy (VGa), similar to the case of H trapped by an Al vacancy (VAl) in α-Al2O3. The isolated VGa and VAl defects in α-Ga2O3 and α-Al2O3 are found by theory to have a “shifted” vacancy-interstitial-vacancy equilibrium configuration, similar to VGa in β-Ga2O3, which also has shifted structures. However, the addition of H causes the complex with H trapped at an unshifted vacancy to have the lowest energy in both α-Ga2O3 and α-Al2O3.