Defects and oxygen impurities in ferroelectric wurtzite Al1− x Sc x N alloys

III-nitrides and related alloys are widely used for optoelectronics and as acoustic resonators. Ferroelectric wurtzite nitrides are of particular interest because of their potential for direct integration with Si and wide bandgap semiconductors and unique polarization switching characteristics; such interest has taken off since the first report of ferroelectric Al1−xScxN alloys. However, the coercive fields needed to switch polarization are on the order of MV/cm, which are 1–2 orders of magnitude larger than oxide perovskite ferroelectrics. Atomic-scale point defects are known to impact the dielectric properties, including breakdown fields and leakage currents, as well as ferroelectric switching. However, very little is known about the native defects and impurities in Al1−xScxN and their effect on the dielectric and ferroelectric properties. In this study, we use first-principles calculations to determine the formation energetics of native defects and unintentional oxygen incorporation and their effects on the polarization switching barriers in Al1−xScxN alloys. We find that nitrogen vacancies are the dominant native defects, and unintentional oxygen incorporation on the nitrogen site is present in high concentrations. They introduce multiple mid-gap states that can lead to premature dielectric breakdown and increased temperature-activated leakage currents in ferroelectrics. We also find that nitrogen vacancy and substitutional oxygen reduce the switching barrier in Al1−xScxN at low Sc compositions. The effect is minimal or even negative (increases barrier) at higher Sc compositions. Unintentional defects are generally considered to adversely affect ferroelectric properties, but our findings reveal that controlled introduction of point defects by tuning synthesis conditions can instead benefit polarization switching in ferroelectric Al1−xScxN at certain compositions.