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β-Ga2O3 has attracted much recent attention as a promising ultrawide bandgap semiconductor. Hydrogen can affect the conductivity of β-Ga2O3 through the introduction of shallow donors and the passivation of deep acceptors. The introduction of H or D into β-Ga2O3 by annealing in an H2 or D2 ambient at elevated temperature produces different classes of O–H or O–D centers. This work is a study of the interaction of D with VGa1 and VGa2 deep acceptors as well as other impurities and native defects in Ga2O3 by infrared spectroscopy and the complementary theory. (We focus primarily on the deuterium isotope of hydrogen because the vibrational modes of O–D centers can be detected with a higher signal-to-noise ratio than those of O–H.) O–D centers in β-Ga2O3 evolve upon annealing in an inert ambient and are transformed from one type of O–D center into another. These reactions affect the compensation of unintentional shallow donors by deep acceptors that are passivated by D. Defects involving additional impurities in β-Ga2O3 compete with VGa deep acceptors for D and modify the deuterium-related reactions that occur. The defect reactions that occur when D is introduced by annealing in a D2 ambient appear to be simpler than those observed for other introduction methods and provide a foundation for understanding the D-related reactions that can occur in more complicated situations. 

While a number of O-H and O-D vibrational lines have been observed for hydrogen and deuterium in β-Ga2O3, it has been commonly reported that there is no absorption with a component of the polarization E parallel to the [010], or b, axis. This experimental result has led to O-H defect structures that involve shifted configurations of a vacancy at the tetrahedrally coordinated Ga(1) site [VGa(1)] and have ruled out structures that involve a vacancy at the octahedrally coordinated Ga(2) site [VGa(2)], because these structures are predicted to show absorption for E//[010]. In this Letter, weak O-D lines at 2475 and 2493 cm−1 with a component of their polarization with E//[010] are reported for β-Ga2O3 that had been annealed in a D2 ambient. O-D defect structures involving an unshifted VGa(2) are proposed for these centers. An estimate is made that the concentration of VGa(2) in a Czochralski-grown sample is 2–3 orders of magnitude lower than that of VGa(1) from the intensities of the IR absorption lines.

 

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 equlibrium 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. 

Substitutional impurities in Ga2O3 are used to make the material n-type or semi-insulating. Several O-D vibrational lines for OD-impurity complexes that involve impurities that are shallow donors and deep acceptors have been reported recently. The present paper compares and contrasts the vibrational properties of complexes that involve shallow donors (OD-Si and OD-Ge) with complexes that involve deep acceptors (OD-Fe and OD-Mg). Complementary theory investigates the microscopic structures of defects that can explain the observed vibrational properties. 

Si is an n-type dopant in Ga2O3 that can be introduced intentionally or unintentionally. The results of Secondary Ion Mass Spectrometry, Hall effect, and infrared absorption experiments show that the hydrogen plasma exposure of Si-doped Ga2O3 leads to the formation of complexes containing Si and H and the passivation of n-type conductivity. The Si-H (D) complex gives rise to an O-H (D) vibrational line at 3477.6 (2577.8) cm-1 and is shown to contain a single H (or D) atom. The direction of the transition moment of this defect has been investigated to provide structure-sensitive information. Theory suggests possible structures for an OH-Si complex that are consistent with its observed vibrational properties. 

The ion implantation of H⁺and D⁺into Ga₂O₃produces several O–H and O–D centers that have been investigated by vibrational spectroscopy. These defects include the dominant V_Ga(1)-2H and V_Ga(1)-2D centers studied previously along with additional defects that can be converted into this structure by thermal annealing. The polarization dependence of the spectra has also been analyzed to determine the directions of the transition moments of the defects and to provide information about defect structure. Our experimental results show that the implantation of H⁺(or D⁺) into Ga₂O₃produces two classes of defects with different polarization properties. Theory finds that these O–H (or O–D) centers are based on two shifted configurations of a Ga(1) vacancy that trap H (or D) atom(s). The interaction of V_Ga(1)-nD centers with other defects in the implanted samples has also been investigated to help explain the number of O–D lines seen and their reactions upon annealing. Hydrogenated divacancy V_Ga(1)-V_Ocenters have been considered as an example.

 

α-Ga₂O₃has the corundum structure analogous to that of α-Al₂O₃. The bandgap energy of α-Ga₂O₃is 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-Ga₂O₃have been studied by infrared spectroscopy and complementary theory. An O–H line at 3269 cm⁻¹is assigned to H complexed with a Ga vacancy (V_Ga), similar to the case of H trapped by an Al vacancy (V_Al) in α-Al₂O₃. The isolated V_Gaand V_Aldefects in α-Ga₂O₃and α-Al₂O₃are found by theory to have a “shifted” vacancy-interstitial-vacancy equilibrium configuration, similar to V_Gain 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-Ga₂O₃and α-Al₂O₃.